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

C33H35FN8O4 — CID 166493824

IUPAC2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-[3-(hydroxymethyl)-4-pyridinyl]pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(C(=O)Nc5ccncc5CO)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H35FN8O4/c1-40-29-26(9-20(11-28(29)46-2)33(45)41-15-22(34)12-23(35)16-41)38-31(40)27-10-19-5-6-25(37-30(19)42(27)14-18-3-4-18)32(44)39-24-7-8-36-13-21(24)17-43/h5-11,13,18,22-23,43H,3-4,12,14-17,35H2,1-2H3,(H,36,39,44)/t22-,23-/m1/s1
InChIKeyLHYPBRAEIBFNIF-DHIUTWEWSA-N
MW626.69 g/mol
LogP3.66
Rot. Bonds8

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

2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-[3-(hydroxymethyl)-4-pyridinyl]pyrrolo[2,3-b]pyridine-6-carboxamide (PubChem CID 166493824) has the molecular formula C33H35FN8O4 and a molecular weight of 626.69 g/mol. Its IUPAC name is 2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-[3-(hydroxymethyl)-4-pyridinyl]pyrrolo[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-[3-(hydroxymethyl)-4-pyridinyl]pyrrolo[2,3-b]pyridine-6-carboxamide
PubChem CID166493824
Molecular FormulaC33H35FN8O4
Molecular Weight626.69 g/mol
Exact Mass626.28
IUPAC Name2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-[3-(hydroxymethyl)-4-pyridinyl]pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(C(=O)Nc5ccncc5CO)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H35FN8O4/c1-40-29-26(9-20(11-28(29)46-2)33(45)41-15-22(34)12-23(35)16-41)38-31(40)27-10-19-5-6-25(37-30(19)42(27)14-18-3-4-18)32(44)39-24-7-8-36-13-21(24)17-43/h5-11,13,18,22-23,43H,3-4,12,14-17,35H2,1-2H3,(H,36,39,44)/t22-,23-/m1/s1
InChIKeyLHYPBRAEIBFNIF-DHIUTWEWSA-N
XLogP3.66
TPSA153.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.69
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

Gsk484
CID 86340175
[(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
c-Myc inhibitor 10
CID 137550086
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
2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-N-methyl-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide
CID 138466108
2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide
CID 142541487
STING agonist-20
CID 155787013
(6R)-5-cyclopentyl-6-ethyl-3-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-6H-imidazo[1,5-f]pteridine-7-carboxylic acid
CID 137653084

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-[3-(hydroxymethyl)-4-pyridinyl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The IUPAC name of 2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-[3-(hydroxymethyl)-4-pyridinyl]pyrrolo[2,3-b]pyridine-6-carboxamide (CID 166493824) is 2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-[3-(hydroxymethyl)-4-pyridinyl]pyrrolo[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-[3-(hydroxymethyl)-4-pyridinyl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for 2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-[3-(hydroxymethyl)-4-pyridinyl]pyrrolo[2,3-b]pyridine-6-carboxamide is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(C(=O)Nc5ccncc5CO)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of 2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-[3-(hydroxymethyl)-4-pyridinyl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The InChIKey is LHYPBRAEIBFNIF-DHIUTWEWSA-N. The full InChI is InChI=1S/C33H35FN8O4/c1-40-29-26(9-20(11-28(29)46-2)33(45)41-15-22(34)12-23(35)16-41)38-31(40)27-10-19-5-6-25(37-30(19)42(27)14-18-3-4-18)32(44)39-24-7-8-36-13-21(24)17-43/h5-11,13,18,22-23,43H,3-4,12,14-17,35H2,1-2H3,(H,36,39,44)/t22-,23-/m1/s1.
What are the key properties of 2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-[3-(hydroxymethyl)-4-pyridinyl]pyrrolo[2,3-b]pyridine-6-carboxamide?
2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-[3-(hydroxymethyl)-4-pyridinyl]pyrrolo[2,3-b]pyridine-6-carboxamide has a molecular weight of 626.69 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)-N-[3-(hydroxymethyl)-4-pyridinyl]pyrrolo[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 166493824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).