N-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-ethyl-2-pyridinyl]acetamide

C35H39FN8O3 — CID 166493222

IUPACN-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-ethyl-2-pyridinyl]acetamide
SMILESCCc1cc(NC(C)=O)ncc1-c1ccc2cc(-c3nc4cc(C(=O)N5C[C@H](N)C[C@@H](F)C5)cc(OC)c4n3C)n(CC3CC3)c2n1
InChIInChI=1S/C35H39FN8O3/c1-5-21-13-31(39-19(2)45)38-15-26(21)27-9-8-22-11-29(44(33(22)40-27)16-20-6-7-20)34-41-28-10-23(12-30(47-4)32(28)42(34)3)35(46)43-17-24(36)14-25(37)18-43/h8-13,15,20,24-25H,5-7,14,16-18,37H2,1-4H3,(H,38,39,45)/t24-,25-/m1/s1
InChIKeyBKOVJKDVTRSWCK-JWQCQUIFSA-N
MW638.75 g/mol
LogP5.10
Rot. Bonds8

About N-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-ethyl-2-pyridinyl]acetamide

N-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-ethyl-2-pyridinyl]acetamide (PubChem CID 166493222) has the molecular formula C35H39FN8O3 and a molecular weight of 638.75 g/mol. Its IUPAC name is N-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-ethyl-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-ethyl-2-pyridinyl]acetamide
PubChem CID166493222
Molecular FormulaC35H39FN8O3
Molecular Weight638.75 g/mol
Exact Mass638.31
IUPAC NameN-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-ethyl-2-pyridinyl]acetamide
SMILESCCc1cc(NC(C)=O)ncc1-c1ccc2cc(-c3nc4cc(C(=O)N5C[C@H](N)C[C@@H](F)C5)cc(OC)c4n3C)n(CC3CC3)c2n1
InChIInChI=1S/C35H39FN8O3/c1-5-21-13-31(39-19(2)45)38-15-26(21)27-9-8-22-11-29(44(33(22)40-27)16-20-6-7-20)34-41-28-10-23(12-30(47-4)32(28)42(34)3)35(46)43-17-24(36)14-25(37)18-43/h8-13,15,20,24-25H,5-7,14,16-18,37H2,1-4H3,(H,38,39,45)/t24-,25-/m1/s1
InChIKeyBKOVJKDVTRSWCK-JWQCQUIFSA-N
XLogP5.10
TPSA133.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.75
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-ethyl-2-pyridinyl]acetamide with MolForge

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Related Compounds

Gsk484
CID 86340175
4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902376
N-(2,6-difluorophenyl)-3-(3-(2-(2-methoxy-4-(4-(pyrrolidin-1-yl)piperidin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571815
(R)-N-(2,6-difluorophenyl)-3-(3-(2-(4-(4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl)-2-methoxyphenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571816
3-(3-(2-(4-(4-(4-acetylpiperazin-1-yl)piperidin-1-yl)-2-methoxyphenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)-N-(2,6-difluorophenyl)benzamide
CID 44571819
[(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone
CID 122702847
[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethylindol-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 122702852
[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone
CID 122702937
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 122702951
2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-7-methoxy-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide
CID 137549996
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4-fluoro-7-methoxy-1-[[(2S)-4-methylmorpholin-2-yl]methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole-5-carboxamide
CID 137551179

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-ethyl-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-ethyl-2-pyridinyl]acetamide (CID 166493222) is N-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-ethyl-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-ethyl-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-ethyl-2-pyridinyl]acetamide is CCc1cc(NC(C)=O)ncc1-c1ccc2cc(-c3nc4cc(C(=O)N5C[C@H](N)C[C@@H](F)C5)cc(OC)c4n3C)n(CC3CC3)c2n1.
What is the InChIKey of N-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-ethyl-2-pyridinyl]acetamide?
The InChIKey is BKOVJKDVTRSWCK-JWQCQUIFSA-N. The full InChI is InChI=1S/C35H39FN8O3/c1-5-21-13-31(39-19(2)45)38-15-26(21)27-9-8-22-11-29(44(33(22)40-27)16-20-6-7-20)34-41-28-10-23(12-30(47-4)32(28)42(34)3)35(46)43-17-24(36)14-25(37)18-43/h8-13,15,20,24-25H,5-7,14,16-18,37H2,1-4H3,(H,38,39,45)/t24-,25-/m1/s1.
What are the key properties of N-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-ethyl-2-pyridinyl]acetamide?
N-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-ethyl-2-pyridinyl]acetamide has a molecular weight of 638.75 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-ethyl-2-pyridinyl]acetamide is sourced from PubChem (CID 166493222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).