1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[6-[[5-fluoro-4-[4-fluoro-2-[[5-fluoro-6-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-2-[[5-(1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]methyl]-1-propan-2-ylindol-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]methanone

C60H64F4N14O2 — CID 134342466

IUPAC1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[6-[[5-fluoro-4-[4-fluoro-2-[[5-fluoro-6-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-2-[[5-(1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]methyl]-1-propan-2-ylindol-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]methanone
SMILESCc1cc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5CCC6C(CCN6C)C5)cn4)nc(Cc4cc5c(F)cc(-c6nc(Nc7ccc(C(=O)N8CCCN9CCCC9C8)cn7)ncc6F)cc5n4C(C)C)c3F)cc2n1C(C)C
InChIInChI=1S/C60H64F4N14O2/c1-33(2)77-35(5)21-43-45(61)23-40(25-50(43)77)56-54(64)48(68-60(72-56)70-53-13-11-37(29-66-53)58(80)76-20-15-49-38(31-76)14-19-73(49)6)27-42-26-44-46(62)22-39(24-51(44)78(42)34(3)4)55-47(63)30-67-59(71-55)69-52-12-10-36(28-65-52)57(79)75-18-8-17-74-16-7-9-41(74)32-75/h10-13,21-26,28-30,33-34,38,41,49H,7-9,14-20,27,31-32H2,1-6H3,(H,65,67,69,71)(H,66,68,70,72)
InChIKeyHGDBLKPZPFOPQI-UHFFFAOYSA-N
MW1089.26 g/mol
LogP10.88
Rot. Bonds12

About 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[6-[[5-fluoro-4-[4-fluoro-2-[[5-fluoro-6-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-2-[[5-(1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]methyl]-1-propan-2-ylindol-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]methanone

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[6-[[5-fluoro-4-[4-fluoro-2-[[5-fluoro-6-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-2-[[5-(1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]methyl]-1-propan-2-ylindol-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]methanone (PubChem CID 134342466) has the molecular formula C60H64F4N14O2 and a molecular weight of 1089.26 g/mol. Its IUPAC name is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[6-[[5-fluoro-4-[4-fluoro-2-[[5-fluoro-6-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-2-[[5-(1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]methyl]-1-propan-2-ylindol-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[6-[[5-fluoro-4-[4-fluoro-2-[[5-fluoro-6-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-2-[[5-(1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]methyl]-1-propan-2-ylindol-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]methanone
PubChem CID134342466
Molecular FormulaC60H64F4N14O2
Molecular Weight1089.26 g/mol
Exact Mass1088.53
IUPAC Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[6-[[5-fluoro-4-[4-fluoro-2-[[5-fluoro-6-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-2-[[5-(1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]methyl]-1-propan-2-ylindol-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]methanone
SMILESCc1cc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5CCC6C(CCN6C)C5)cn4)nc(Cc4cc5c(F)cc(-c6nc(Nc7ccc(C(=O)N8CCCN9CCCC9C8)cn7)ncc6F)cc5n4C(C)C)c3F)cc2n1C(C)C
InChIInChI=1S/C60H64F4N14O2/c1-33(2)77-35(5)21-43-45(61)23-40(25-50(43)77)56-54(64)48(68-60(72-56)70-53-13-11-37(29-66-53)58(80)76-20-15-49-38(31-76)14-19-73(49)6)27-42-26-44-46(62)22-39(24-51(44)78(42)34(3)4)55-47(63)30-67-59(71-55)69-52-12-10-36(28-65-52)57(79)75-18-8-17-74-16-7-9-41(74)32-75/h10-13,21-26,28-30,33-34,38,41,49H,7-9,14-20,27,31-32H2,1-6H3,(H,65,67,69,71)(H,66,68,70,72)
InChIKeyHGDBLKPZPFOPQI-UHFFFAOYSA-N
XLogP10.88
TPSA158.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.26
LogP ≤ 510.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[6-[[5-fluoro-4-[4-fluoro-2-[[5-fluoro-6-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-2-[[5-(1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]methyl]-1-propan-2-ylindol-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide
CID 162655816
6-Fluoro-2-[4-[[4-[4-[[2-methyl-3-oxo-1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 168206767
2-[4-[[4-[4-[[2-Allyl-3-oxo-1-(2-pyridyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 168206868
3-[4-[Bis[(1-acetylindol-3-yl)methyl]amino]cyclohexyl]-6-fluoro-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 57690113
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-quinolin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide
CID 69938644
3-[[6-(3,3-difluoropyrrolidin-1-yl)-1-[[2-[[6-(3,3-difluoropyrrolidin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 90992497
4-methyl-3-[[1-[[4-[[3-[4-(2-methylpropyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 91077164
(5-Ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
CID 118693545
2,5-Diazabicyclo[2.2.1]heptan-2-yl-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
CID 118859689
(3-Ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
CID 118859711
[6-[[5-Fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
CID 118859714
(8-Ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
CID 118859752

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[6-[[5-fluoro-4-[4-fluoro-2-[[5-fluoro-6-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-2-[[5-(1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]methyl]-1-propan-2-ylindol-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The IUPAC name of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[6-[[5-fluoro-4-[4-fluoro-2-[[5-fluoro-6-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-2-[[5-(1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]methyl]-1-propan-2-ylindol-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]methanone (CID 134342466) is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[6-[[5-fluoro-4-[4-fluoro-2-[[5-fluoro-6-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-2-[[5-(1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]methyl]-1-propan-2-ylindol-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]methanone.
What is the SMILES notation for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[6-[[5-fluoro-4-[4-fluoro-2-[[5-fluoro-6-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-2-[[5-(1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]methyl]-1-propan-2-ylindol-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The canonical SMILES for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[6-[[5-fluoro-4-[4-fluoro-2-[[5-fluoro-6-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-2-[[5-(1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]methyl]-1-propan-2-ylindol-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]methanone is Cc1cc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5CCC6C(CCN6C)C5)cn4)nc(Cc4cc5c(F)cc(-c6nc(Nc7ccc(C(=O)N8CCCN9CCCC9C8)cn7)ncc6F)cc5n4C(C)C)c3F)cc2n1C(C)C.
What is the InChIKey of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[6-[[5-fluoro-4-[4-fluoro-2-[[5-fluoro-6-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-2-[[5-(1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]methyl]-1-propan-2-ylindol-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The InChIKey is HGDBLKPZPFOPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H64F4N14O2/c1-33(2)77-35(5)21-43-45(61)23-40(25-50(43)77)56-54(64)48(68-60(72-56)70-53-13-11-37(29-66-53)58(80)76-20-15-49-38(31-76)14-19-73(49)6)27-42-26-44-46(62)22-39(24-51(44)78(42)34(3)4)55-47(63)30-67-59(71-55)69-52-12-10-36(28-65-52)57(79)75-18-8-17-74-16-7-9-41(74)32-75/h10-13,21-26,28-30,33-34,38,41,49H,7-9,14-20,27,31-32H2,1-6H3,(H,65,67,69,71)(H,66,68,70,72).
What are the key properties of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[6-[[5-fluoro-4-[4-fluoro-2-[[5-fluoro-6-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-2-[[5-(1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]methyl]-1-propan-2-ylindol-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[6-[[5-fluoro-4-[4-fluoro-2-[[5-fluoro-6-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-2-[[5-(1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]methyl]-1-propan-2-ylindol-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]methanone has a molecular weight of 1089.26 g/mol, XLogP of 10.88, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[6-[[5-fluoro-4-[4-fluoro-2-[[5-fluoro-6-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-2-[[5-(1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]methyl]-1-propan-2-ylindol-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 134342466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).