tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C51H52F8N12O4 — CID 163922674

IUPACtert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1noc(C)c1-c1cc2[nH]cc(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)c2cc1F.Cc1noc(C)c1-c1cc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c2cc1F
InChIInChI=1S/C28H30F4N6O3.C23H22F4N6O/c1-14-23(15(2)41-37-14)18-10-22-17(9-21(18)29)19(11-33-22)24-20(28(30,31)32)12-34-25(36-24)35-16-7-6-8-38(13-16)26(39)40-27(3,4)5;1-11-20(12(2)34-33-11)15-7-19-14(6-18(15)24)16(9-29-19)21-17(23(25,26)27)10-30-22(32-21)31-13-4-3-5-28-8-13/h9-12,16,33H,6-8,13H2,1-5H3,(H,34,35,36);6-7,9-10,13,28-29H,3-5,8H2,1-2H3,(H,30,31,32)/t16-;13-/m00/s1
InChIKeyRBTWRAGRXGELJB-HQUXEWOTSA-N
MW1049.04 g/mol
LogP12.08
Rot. Bonds8

About tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 163922674) has the molecular formula C51H52F8N12O4 and a molecular weight of 1049.04 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID163922674
Molecular FormulaC51H52F8N12O4
Molecular Weight1049.04 g/mol
Exact Mass1048.41
IUPAC Nametert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1noc(C)c1-c1cc2[nH]cc(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)c2cc1F.Cc1noc(C)c1-c1cc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c2cc1F
InChIInChI=1S/C28H30F4N6O3.C23H22F4N6O/c1-14-23(15(2)41-37-14)18-10-22-17(9-21(18)29)19(11-33-22)24-20(28(30,31)32)12-34-25(36-24)35-16-7-6-8-38(13-16)26(39)40-27(3,4)5;1-11-20(12(2)34-33-11)15-7-19-14(6-18(15)24)16(9-29-19)21-17(23(25,26)27)10-30-22(32-21)31-13-4-3-5-28-8-13/h9-12,16,33H,6-8,13H2,1-5H3,(H,34,35,36);6-7,9-10,13,28-29H,3-5,8H2,1-2H3,(H,30,31,32)/t16-;13-/m00/s1
InChIKeyRBTWRAGRXGELJB-HQUXEWOTSA-N
XLogP12.08
TPSA200.83 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.04
LogP ≤ 512.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Related Compounds

CID 139339317
CID 139339317
US10894784, Example 92.01
CID 129245615
2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-N-[6-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]-3-pyridinyl]acetamide
CID 177374590
2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-N-[2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]pyrimidin-5-yl]acetamide
CID 177374591
2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-N-[6-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]-3-pyridinyl]acetamide
CID 177374592
2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-N-[2-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]pyrimidin-5-yl]acetamide
CID 177374593
N-[1-(3-aminopropyl)piperidin-4-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 129212397
4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 139330922
4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 139330925
(3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid
CID 139330951
3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid
CID 139331159
tert-butyl 2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 139331240

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 163922674) is tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1noc(C)c1-c1cc2[nH]cc(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)c2cc1F.Cc1noc(C)c1-c1cc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c2cc1F.
What is the InChIKey of tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is RBTWRAGRXGELJB-HQUXEWOTSA-N. The full InChI is InChI=1S/C28H30F4N6O3.C23H22F4N6O/c1-14-23(15(2)41-37-14)18-10-22-17(9-21(18)29)19(11-33-22)24-20(28(30,31)32)12-34-25(36-24)35-16-7-6-8-38(13-16)26(39)40-27(3,4)5;1-11-20(12(2)34-33-11)15-7-19-14(6-18(15)24)16(9-29-19)21-17(23(25,26)27)10-30-22(32-21)31-13-4-3-5-28-8-13/h9-12,16,33H,6-8,13H2,1-5H3,(H,34,35,36);6-7,9-10,13,28-29H,3-5,8H2,1-2H3,(H,30,31,32)/t16-;13-/m00/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 1049.04 g/mol, XLogP of 12.08, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 163922674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).