2-[(5R)-3-[6-(4-chloro-1H-benzimidazole-2-carbonyl)-8-fluoro-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-6-methyl-1H-benzimidazole-5-carbonitrile

C36H29ClFN9O2 — CID 177022170

IUPAC2-[(5R)-3-[6-(4-chloro-1H-benzimidazole-2-carbonyl)-8-fluoro-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-6-methyl-1H-benzimidazole-5-carbonitrile
SMILESCc1cc2[nH]c(C(=O)N3CCc4ncc(-c5ccc6c(n5)C(F)CN(C(=O)c5nc7c(Cl)cccc7[nH]5)C6C)cc4[C@H]3C)nc2cc1C#N
InChIInChI=1S/C36H29ClFN9O2/c1-17-11-29-30(13-20(17)14-39)44-33(43-29)35(48)46-10-9-27-23(19(46)3)12-21(15-40-27)26-8-7-22-18(2)47(16-25(38)31(22)41-26)36(49)34-42-28-6-4-5-24(37)32(28)45-34/h4-8,11-13,15,18-19,25H,9-10,16H2,1-3H3,(H,42,45)(H,43,44)/t18?,19-,25?/m1/s1
InChIKeyKLVLVAWJDODCMM-FAFRJYIDSA-N
MW674.14 g/mol
LogP6.72
Rot. Bonds3

About 2-[(5R)-3-[6-(4-chloro-1H-benzimidazole-2-carbonyl)-8-fluoro-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-6-methyl-1H-benzimidazole-5-carbonitrile

2-[(5R)-3-[6-(4-chloro-1H-benzimidazole-2-carbonyl)-8-fluoro-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-6-methyl-1H-benzimidazole-5-carbonitrile (PubChem CID 177022170) has the molecular formula C36H29ClFN9O2 and a molecular weight of 674.14 g/mol. Its IUPAC name is 2-[(5R)-3-[6-(4-chloro-1H-benzimidazole-2-carbonyl)-8-fluoro-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-6-methyl-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(5R)-3-[6-(4-chloro-1H-benzimidazole-2-carbonyl)-8-fluoro-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-6-methyl-1H-benzimidazole-5-carbonitrile
PubChem CID177022170
Molecular FormulaC36H29ClFN9O2
Molecular Weight674.14 g/mol
Exact Mass673.21
IUPAC Name2-[(5R)-3-[6-(4-chloro-1H-benzimidazole-2-carbonyl)-8-fluoro-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-6-methyl-1H-benzimidazole-5-carbonitrile
SMILESCc1cc2[nH]c(C(=O)N3CCc4ncc(-c5ccc6c(n5)C(F)CN(C(=O)c5nc7c(Cl)cccc7[nH]5)C6C)cc4[C@H]3C)nc2cc1C#N
InChIInChI=1S/C36H29ClFN9O2/c1-17-11-29-30(13-20(17)14-39)44-33(43-29)35(48)46-10-9-27-23(19(46)3)12-21(15-40-27)26-8-7-22-18(2)47(16-25(38)31(22)41-26)36(49)34-42-28-6-4-5-24(37)32(28)45-34/h4-8,11-13,15,18-19,25H,9-10,16H2,1-3H3,(H,42,45)(H,43,44)/t18?,19-,25?/m1/s1
InChIKeyKLVLVAWJDODCMM-FAFRJYIDSA-N
XLogP6.72
TPSA147.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.14
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(5R)-3-[6-(4-chloro-1H-benzimidazole-2-carbonyl)-8-fluoro-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-6-methyl-1H-benzimidazole-5-carbonitrile with MolForge

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Related Compounds

US10894784, Example 98.02
CID 129261765
4-[[4-[6-[1-[(5-ethylpyrazin-2-yl)methyl]piperidin-4-yl]-5-fluoro-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile
CID 118397095
1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3-fluoropropan-1-one
CID 129261767
tert-butyl 2-[[2-chloro-3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 156236650
1-[4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 157912514
1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 159562715
1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 161470863
14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 166056162
14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 166056345
14-chloro-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 166056607
N-[2-chloro-3-[3-[[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 176097359
N-[2-chloro-3-[3-[[7-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 176097395

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-3-[6-(4-chloro-1H-benzimidazole-2-carbonyl)-8-fluoro-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-6-methyl-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[(5R)-3-[6-(4-chloro-1H-benzimidazole-2-carbonyl)-8-fluoro-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-6-methyl-1H-benzimidazole-5-carbonitrile (CID 177022170) is 2-[(5R)-3-[6-(4-chloro-1H-benzimidazole-2-carbonyl)-8-fluoro-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-6-methyl-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[(5R)-3-[6-(4-chloro-1H-benzimidazole-2-carbonyl)-8-fluoro-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-6-methyl-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[(5R)-3-[6-(4-chloro-1H-benzimidazole-2-carbonyl)-8-fluoro-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-6-methyl-1H-benzimidazole-5-carbonitrile is Cc1cc2[nH]c(C(=O)N3CCc4ncc(-c5ccc6c(n5)C(F)CN(C(=O)c5nc7c(Cl)cccc7[nH]5)C6C)cc4[C@H]3C)nc2cc1C#N.
What is the InChIKey of 2-[(5R)-3-[6-(4-chloro-1H-benzimidazole-2-carbonyl)-8-fluoro-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-6-methyl-1H-benzimidazole-5-carbonitrile?
The InChIKey is KLVLVAWJDODCMM-FAFRJYIDSA-N. The full InChI is InChI=1S/C36H29ClFN9O2/c1-17-11-29-30(13-20(17)14-39)44-33(43-29)35(48)46-10-9-27-23(19(46)3)12-21(15-40-27)26-8-7-22-18(2)47(16-25(38)31(22)41-26)36(49)34-42-28-6-4-5-24(37)32(28)45-34/h4-8,11-13,15,18-19,25H,9-10,16H2,1-3H3,(H,42,45)(H,43,44)/t18?,19-,25?/m1/s1.
What are the key properties of 2-[(5R)-3-[6-(4-chloro-1H-benzimidazole-2-carbonyl)-8-fluoro-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-6-methyl-1H-benzimidazole-5-carbonitrile?
2-[(5R)-3-[6-(4-chloro-1H-benzimidazole-2-carbonyl)-8-fluoro-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-6-methyl-1H-benzimidazole-5-carbonitrile has a molecular weight of 674.14 g/mol, XLogP of 6.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-3-[6-(4-chloro-1H-benzimidazole-2-carbonyl)-8-fluoro-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-6-methyl-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 177022170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).