N-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluoro-N-pyridin-2-ylanilino)propanoate;methyl 3-(4-fluoro-N-pyridin-2-ylanilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate

C82H83F3N18O11 — CID 157347573

IUPACN-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluoro-N-pyridin-2-ylanilino)propanoate;methyl 3-(4-fluoro-N-pyridin-2-ylanilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate
SMILESCNc1nccc(-c2cc3cc(C(=O)NC(CN(c4ccc(F)cc4)c4ccccn4)C(=O)OC)ccc3[nH]2)n1.CNc1nccc(-c2cc3cc(C(=O)NC(CN(c4ccc(F)cc4)c4ccccn4)C(N)=O)ccc3[nH]2)n1.COC(=O)C(CN(c1ccc(F)cc1)c1ccccn1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C29H26FN7O3.C28H25FN8O2.C25H32FN3O6/c1-31-29-33-14-12-23(36-29)24-16-19-15-18(6-11-22(19)34-24)27(38)35-25(28(39)40-2)17-37(26-5-3-4-13-32-26)21-9-7-20(30)8-10-21;1-31-28-33-13-11-22(36-28)23-15-18-14-17(5-10-21(18)34-23)27(39)35-24(26(30)38)16-37(25-4-2-3-12-32-25)20-8-6-19(29)7-9-20;1-24(2,3)34-22(31)29(23(32)35-25(4,5)6)19(21(30)33-7)16-28(20-10-8-9-15-27-20)18-13-11-17(26)12-14-18/h3-16,25,34H,17H2,1-2H3,(H,35,38)(H,31,33,36);2-15,24,34H,16H2,1H3,(H2,30,38)(H,35,39)(H,31,33,36);8-15,19H,16H2,1-7H3
InChIKeyBHDPTFGNTBATPX-UHFFFAOYSA-N
MW1553.67 g/mol
LogP13.01
Rot. Bonds24

About N-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluoro-N-pyridin-2-ylanilino)propanoate;methyl 3-(4-fluoro-N-pyridin-2-ylanilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate

N-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluoro-N-pyridin-2-ylanilino)propanoate;methyl 3-(4-fluoro-N-pyridin-2-ylanilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate (PubChem CID 157347573) has the molecular formula C82H83F3N18O11 and a molecular weight of 1553.67 g/mol. Its IUPAC name is N-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluoro-N-pyridin-2-ylanilino)propanoate;methyl 3-(4-fluoro-N-pyridin-2-ylanilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound NameN-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluoro-N-pyridin-2-ylanilino)propanoate;methyl 3-(4-fluoro-N-pyridin-2-ylanilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate
PubChem CID157347573
Molecular FormulaC82H83F3N18O11
Molecular Weight1553.67 g/mol
Exact Mass1552.64
IUPAC NameN-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluoro-N-pyridin-2-ylanilino)propanoate;methyl 3-(4-fluoro-N-pyridin-2-ylanilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate
SMILESCNc1nccc(-c2cc3cc(C(=O)NC(CN(c4ccc(F)cc4)c4ccccn4)C(=O)OC)ccc3[nH]2)n1.CNc1nccc(-c2cc3cc(C(=O)NC(CN(c4ccc(F)cc4)c4ccccn4)C(N)=O)ccc3[nH]2)n1.COC(=O)C(CN(c1ccc(F)cc1)c1ccccn1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C29H26FN7O3.C28H25FN8O2.C25H32FN3O6/c1-31-29-33-14-12-23(36-29)24-16-19-15-18(6-11-22(19)34-24)27(38)35-25(28(39)40-2)17-37(26-5-3-4-13-32-26)21-9-7-20(30)8-10-21;1-31-28-33-13-11-22(36-28)23-15-18-14-17(5-10-21(18)34-23)27(39)35-24(26(30)38)16-37(25-4-2-3-12-32-25)20-8-6-19(29)7-9-20;1-24(2,3)34-22(31)29(23(32)35-25(4,5)6)19(21(30)33-7)16-28(20-10-8-9-15-27-20)18-13-11-17(26)12-14-18/h3-16,25,34H,17H2,1-2H3,(H,35,38)(H,31,33,36);2-15,24,34H,16H2,1H3,(H2,30,38)(H,35,39)(H,31,33,36);8-15,19H,16H2,1-7H3
InChIKeyBHDPTFGNTBATPX-UHFFFAOYSA-N
XLogP13.01
TPSA365.32 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001553.67
LogP ≤ 513.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze N-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluoro-N-pyridin-2-ylanilino)propanoate;methyl 3-(4-fluoro-N-pyridin-2-ylanilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate with MolForge

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Related Compounds

3-[6-[9-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166628
3-[6-[10-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166666
3-[6-[10-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166671
3-[6-[4-[[4-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166675
3-[6-[4-[2-[3-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166712
3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166727
3-[6-[4-[[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]oxy-3-azaspiro[5.5]undecan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166790
3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]oxyethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155167033
(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoic acid
CID 11605866
methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate
CID 58981193
(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid
CID 134148218
3-[6-[4-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166717

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluoro-N-pyridin-2-ylanilino)propanoate;methyl 3-(4-fluoro-N-pyridin-2-ylanilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate?
The IUPAC name of N-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluoro-N-pyridin-2-ylanilino)propanoate;methyl 3-(4-fluoro-N-pyridin-2-ylanilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate (CID 157347573) is N-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluoro-N-pyridin-2-ylanilino)propanoate;methyl 3-(4-fluoro-N-pyridin-2-ylanilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate.
What is the SMILES notation for N-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluoro-N-pyridin-2-ylanilino)propanoate;methyl 3-(4-fluoro-N-pyridin-2-ylanilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate?
The canonical SMILES for N-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluoro-N-pyridin-2-ylanilino)propanoate;methyl 3-(4-fluoro-N-pyridin-2-ylanilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate is CNc1nccc(-c2cc3cc(C(=O)NC(CN(c4ccc(F)cc4)c4ccccn4)C(=O)OC)ccc3[nH]2)n1.CNc1nccc(-c2cc3cc(C(=O)NC(CN(c4ccc(F)cc4)c4ccccn4)C(N)=O)ccc3[nH]2)n1.COC(=O)C(CN(c1ccc(F)cc1)c1ccccn1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of N-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluoro-N-pyridin-2-ylanilino)propanoate;methyl 3-(4-fluoro-N-pyridin-2-ylanilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate?
The InChIKey is BHDPTFGNTBATPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O3.C28H25FN8O2.C25H32FN3O6/c1-31-29-33-14-12-23(36-29)24-16-19-15-18(6-11-22(19)34-24)27(38)35-25(28(39)40-2)17-37(26-5-3-4-13-32-26)21-9-7-20(30)8-10-21;1-31-28-33-13-11-22(36-28)23-15-18-14-17(5-10-21(18)34-23)27(39)35-24(26(30)38)16-37(25-4-2-3-12-32-25)20-8-6-19(29)7-9-20;1-24(2,3)34-22(31)29(23(32)35-25(4,5)6)19(21(30)33-7)16-28(20-10-8-9-15-27-20)18-13-11-17(26)12-14-18/h3-16,25,34H,17H2,1-2H3,(H,35,38)(H,31,33,36);2-15,24,34H,16H2,1H3,(H2,30,38)(H,35,39)(H,31,33,36);8-15,19H,16H2,1-7H3.
What are the key properties of N-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluoro-N-pyridin-2-ylanilino)propanoate;methyl 3-(4-fluoro-N-pyridin-2-ylanilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate?
N-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluoro-N-pyridin-2-ylanilino)propanoate;methyl 3-(4-fluoro-N-pyridin-2-ylanilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate has a molecular weight of 1553.67 g/mol, XLogP of 13.01, 24 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carboxamide;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluoro-N-pyridin-2-ylanilino)propanoate;methyl 3-(4-fluoro-N-pyridin-2-ylanilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 157347573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).