(3S)-3-[5-(1H-benzimidazol-4-yl)pyrimidin-4-yl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide

C29H21F6N7O — CID 140641975

IUPAC(3S)-3-[5-(1H-benzimidazol-4-yl)pyrimidin-4-yl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
SMILESNC(=O)C([C@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1cccc2[nH]cnc12)n1nc(C(F)F)c2c1C(F)(F)C1CC21
InChIInChI=1S/C29H21F6N7O/c30-13-4-12(5-14(31)7-13)6-17(22-18(9-37-10-39-22)15-2-1-3-20-23(15)40-11-38-20)25(28(36)43)42-26-21(24(41-42)27(32)33)16-8-19(16)29(26,34)35/h1-5,7,9-11,16-17,19,25,27H,6,8H2,(H2,36,43)(H,38,40)/t16?,17-,19?,25?/m1/s1
InChIKeyLZZYFWUAIIOFBO-WXSIEQTPSA-N
MW597.52 g/mol
LogP5.69
Rot. Bonds8

About (3S)-3-[5-(1H-benzimidazol-4-yl)pyrimidin-4-yl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide

(3S)-3-[5-(1H-benzimidazol-4-yl)pyrimidin-4-yl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide (PubChem CID 140641975) has the molecular formula C29H21F6N7O and a molecular weight of 597.52 g/mol. Its IUPAC name is (3S)-3-[5-(1H-benzimidazol-4-yl)pyrimidin-4-yl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide.

Molecular Properties

Compound Name(3S)-3-[5-(1H-benzimidazol-4-yl)pyrimidin-4-yl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
PubChem CID140641975
Molecular FormulaC29H21F6N7O
Molecular Weight597.52 g/mol
Exact Mass597.17
IUPAC Name(3S)-3-[5-(1H-benzimidazol-4-yl)pyrimidin-4-yl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
SMILESNC(=O)C([C@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1cccc2[nH]cnc12)n1nc(C(F)F)c2c1C(F)(F)C1CC21
InChIInChI=1S/C29H21F6N7O/c30-13-4-12(5-14(31)7-13)6-17(22-18(9-37-10-39-22)15-2-1-3-20-23(15)40-11-38-20)25(28(36)43)42-26-21(24(41-42)27(32)33)16-8-19(16)29(26,34)35/h1-5,7,9-11,16-17,19,25,27H,6,8H2,(H2,36,43)(H,38,40)/t16?,17-,19?,25?/m1/s1
InChIKeyLZZYFWUAIIOFBO-WXSIEQTPSA-N
XLogP5.69
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.52
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[5-(1H-benzimidazol-4-yl)pyrimidin-4-yl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide with MolForge

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Related Compounds

5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carboxamide
CID 146596295
(2R)-N-(3-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl}-1H-indol-7-yl)-2-(4-methylpiperazin-1-yl)butanamide
CID 126715362
N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide
CID 139424352
(2R)-N-(3-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl}-1H-indol-7-yl)-2-(4-methylpiperazin-1-yl)propanamide
CID 126715384
(2S)-N-(3-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl}-1H-indol-7-yl)-2-(4-methylpiperazin-1-yl)butanamide
CID 126715474
US10894784, Example 86.02
CID 129261665
US10894784, Example 121.02
CID 129261699
N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 136214336
(S)-2-((1R,3R,5S,6r)-3-(5,6-difluoro-1H-benzo[d]-imidazol-1-yl)-bicyclo[3.1.0]hexan-6-yl)-N-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)-propanamide
CID 146318529
(S)-2-((1R,3R,5S,6r)-3-(5,6-difluoro-1H-benzo[d]-imidazol-1-yl)bicyclo-[3.1.0]hexan-6-yl)-N-(4-(1-isopropyl-1H-pyrazol-4-yl)phenyl)propanamide
CID 153315567
2-((1R,3s,5S,6r)-3-(5,6-difluoro-1H-benzo[d]-imidazol-1-yl)bicyclo-[3.1.0]hexan-6-yl)-N-(1-(difluoromethyl)-1H-pyrazol-4-yl)propanamide
CID 156541874
(3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]azetidin-2-one
CID 167271598

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(1H-benzimidazol-4-yl)pyrimidin-4-yl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?
The IUPAC name of (3S)-3-[5-(1H-benzimidazol-4-yl)pyrimidin-4-yl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide (CID 140641975) is (3S)-3-[5-(1H-benzimidazol-4-yl)pyrimidin-4-yl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide.
What is the SMILES notation for (3S)-3-[5-(1H-benzimidazol-4-yl)pyrimidin-4-yl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?
The canonical SMILES for (3S)-3-[5-(1H-benzimidazol-4-yl)pyrimidin-4-yl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide is NC(=O)C([C@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1cccc2[nH]cnc12)n1nc(C(F)F)c2c1C(F)(F)C1CC21.
What is the InChIKey of (3S)-3-[5-(1H-benzimidazol-4-yl)pyrimidin-4-yl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?
The InChIKey is LZZYFWUAIIOFBO-WXSIEQTPSA-N. The full InChI is InChI=1S/C29H21F6N7O/c30-13-4-12(5-14(31)7-13)6-17(22-18(9-37-10-39-22)15-2-1-3-20-23(15)40-11-38-20)25(28(36)43)42-26-21(24(41-42)27(32)33)16-8-19(16)29(26,34)35/h1-5,7,9-11,16-17,19,25,27H,6,8H2,(H2,36,43)(H,38,40)/t16?,17-,19?,25?/m1/s1.
What are the key properties of (3S)-3-[5-(1H-benzimidazol-4-yl)pyrimidin-4-yl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?
(3S)-3-[5-(1H-benzimidazol-4-yl)pyrimidin-4-yl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide has a molecular weight of 597.52 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(1H-benzimidazol-4-yl)pyrimidin-4-yl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide is sourced from PubChem (CID 140641975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).