N-[3-(2-bromoethyl)-9-chloro-6-[5-chloro-7-(4,4-difluorocyclohexyl)-2-[(1R)-2-(3,5-difluorophenyl)-1-(1-methylcyclopropyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4,5-dihydro-3H-2-benzazepin-1-yl]methanesulfinamide

C38H38BrCl2F4N5O2S — CID 177210475

IUPACN-[3-(2-bromoethyl)-9-chloro-6-[5-chloro-7-(4,4-difluorocyclohexyl)-2-[(1R)-2-(3,5-difluorophenyl)-1-(1-methylcyclopropyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4,5-dihydro-3H-2-benzazepin-1-yl]methanesulfinamide
SMILESCS(=O)NC1=NC(CCBr)CCc2c(-n3c([C@H](Cc4cc(F)cc(F)c4)C4(C)CC4)nc4nc(C5CCC(F)(F)CC5)cc(Cl)c4c3=O)ccc(Cl)c21
InChIInChI=1S/C38H38BrCl2F4N5O2S/c1-37(12-13-37)26(17-20-15-22(42)18-23(43)16-20)35-48-33-32(28(41)19-29(47-33)21-7-10-38(44,45)11-8-21)36(51)50(35)30-6-5-27(40)31-25(30)4-3-24(9-14-39)46-34(31)49-53(2)52/h5-6,15-16,18-19,21,24,26H,3-4,7-14,17H2,1-2H3,(H,46,49)/t24?,26-,53?/m0/s1
InChIKeyUNYTUKFIKFYGKT-NBPIXUAZSA-N
MW855.62 g/mol
LogP9.51
Rot. Bonds9

About N-[3-(2-bromoethyl)-9-chloro-6-[5-chloro-7-(4,4-difluorocyclohexyl)-2-[(1R)-2-(3,5-difluorophenyl)-1-(1-methylcyclopropyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4,5-dihydro-3H-2-benzazepin-1-yl]methanesulfinamide

N-[3-(2-bromoethyl)-9-chloro-6-[5-chloro-7-(4,4-difluorocyclohexyl)-2-[(1R)-2-(3,5-difluorophenyl)-1-(1-methylcyclopropyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4,5-dihydro-3H-2-benzazepin-1-yl]methanesulfinamide (PubChem CID 177210475) has the molecular formula C38H38BrCl2F4N5O2S and a molecular weight of 855.62 g/mol. Its IUPAC name is N-[3-(2-bromoethyl)-9-chloro-6-[5-chloro-7-(4,4-difluorocyclohexyl)-2-[(1R)-2-(3,5-difluorophenyl)-1-(1-methylcyclopropyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4,5-dihydro-3H-2-benzazepin-1-yl]methanesulfinamide.

Molecular Properties

Compound NameN-[3-(2-bromoethyl)-9-chloro-6-[5-chloro-7-(4,4-difluorocyclohexyl)-2-[(1R)-2-(3,5-difluorophenyl)-1-(1-methylcyclopropyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4,5-dihydro-3H-2-benzazepin-1-yl]methanesulfinamide
PubChem CID177210475
Molecular FormulaC38H38BrCl2F4N5O2S
Molecular Weight855.62 g/mol
Exact Mass853.12
IUPAC NameN-[3-(2-bromoethyl)-9-chloro-6-[5-chloro-7-(4,4-difluorocyclohexyl)-2-[(1R)-2-(3,5-difluorophenyl)-1-(1-methylcyclopropyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4,5-dihydro-3H-2-benzazepin-1-yl]methanesulfinamide
SMILESCS(=O)NC1=NC(CCBr)CCc2c(-n3c([C@H](Cc4cc(F)cc(F)c4)C4(C)CC4)nc4nc(C5CCC(F)(F)CC5)cc(Cl)c4c3=O)ccc(Cl)c21
InChIInChI=1S/C38H38BrCl2F4N5O2S/c1-37(12-13-37)26(17-20-15-22(42)18-23(43)16-20)35-48-33-32(28(41)19-29(47-33)21-7-10-38(44,45)11-8-21)36(51)50(35)30-6-5-27(40)31-25(30)4-3-24(9-14-39)46-34(31)49-53(2)52/h5-6,15-16,18-19,21,24,26H,3-4,7-14,17H2,1-2H3,(H,46,49)/t24?,26-,53?/m0/s1
InChIKeyUNYTUKFIKFYGKT-NBPIXUAZSA-N
XLogP9.51
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.62
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-(2-bromoethyl)-9-chloro-6-[5-chloro-7-(4,4-difluorocyclohexyl)-2-[(1R)-2-(3,5-difluorophenyl)-1-(1-methylcyclopropyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4,5-dihydro-3H-2-benzazepin-1-yl]methanesulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromoethyl)-9-chloro-6-[5-chloro-7-(4,4-difluorocyclohexyl)-2-[(1R)-2-(3,5-difluorophenyl)-1-(1-methylcyclopropyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4,5-dihydro-3H-2-benzazepin-1-yl]methanesulfinamide?
The IUPAC name of N-[3-(2-bromoethyl)-9-chloro-6-[5-chloro-7-(4,4-difluorocyclohexyl)-2-[(1R)-2-(3,5-difluorophenyl)-1-(1-methylcyclopropyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4,5-dihydro-3H-2-benzazepin-1-yl]methanesulfinamide (CID 177210475) is N-[3-(2-bromoethyl)-9-chloro-6-[5-chloro-7-(4,4-difluorocyclohexyl)-2-[(1R)-2-(3,5-difluorophenyl)-1-(1-methylcyclopropyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4,5-dihydro-3H-2-benzazepin-1-yl]methanesulfinamide.
What is the SMILES notation for N-[3-(2-bromoethyl)-9-chloro-6-[5-chloro-7-(4,4-difluorocyclohexyl)-2-[(1R)-2-(3,5-difluorophenyl)-1-(1-methylcyclopropyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4,5-dihydro-3H-2-benzazepin-1-yl]methanesulfinamide?
The canonical SMILES for N-[3-(2-bromoethyl)-9-chloro-6-[5-chloro-7-(4,4-difluorocyclohexyl)-2-[(1R)-2-(3,5-difluorophenyl)-1-(1-methylcyclopropyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4,5-dihydro-3H-2-benzazepin-1-yl]methanesulfinamide is CS(=O)NC1=NC(CCBr)CCc2c(-n3c([C@H](Cc4cc(F)cc(F)c4)C4(C)CC4)nc4nc(C5CCC(F)(F)CC5)cc(Cl)c4c3=O)ccc(Cl)c21.
What is the InChIKey of N-[3-(2-bromoethyl)-9-chloro-6-[5-chloro-7-(4,4-difluorocyclohexyl)-2-[(1R)-2-(3,5-difluorophenyl)-1-(1-methylcyclopropyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4,5-dihydro-3H-2-benzazepin-1-yl]methanesulfinamide?
The InChIKey is UNYTUKFIKFYGKT-NBPIXUAZSA-N. The full InChI is InChI=1S/C38H38BrCl2F4N5O2S/c1-37(12-13-37)26(17-20-15-22(42)18-23(43)16-20)35-48-33-32(28(41)19-29(47-33)21-7-10-38(44,45)11-8-21)36(51)50(35)30-6-5-27(40)31-25(30)4-3-24(9-14-39)46-34(31)49-53(2)52/h5-6,15-16,18-19,21,24,26H,3-4,7-14,17H2,1-2H3,(H,46,49)/t24?,26-,53?/m0/s1.
What are the key properties of N-[3-(2-bromoethyl)-9-chloro-6-[5-chloro-7-(4,4-difluorocyclohexyl)-2-[(1R)-2-(3,5-difluorophenyl)-1-(1-methylcyclopropyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4,5-dihydro-3H-2-benzazepin-1-yl]methanesulfinamide?
N-[3-(2-bromoethyl)-9-chloro-6-[5-chloro-7-(4,4-difluorocyclohexyl)-2-[(1R)-2-(3,5-difluorophenyl)-1-(1-methylcyclopropyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4,5-dihydro-3H-2-benzazepin-1-yl]methanesulfinamide has a molecular weight of 855.62 g/mol, XLogP of 9.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromoethyl)-9-chloro-6-[5-chloro-7-(4,4-difluorocyclohexyl)-2-[(1R)-2-(3,5-difluorophenyl)-1-(1-methylcyclopropyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4,5-dihydro-3H-2-benzazepin-1-yl]methanesulfinamide is sourced from PubChem (CID 177210475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).