N-[(9R)-4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide

C33H29FN6O2 — CID 123425956

IUPACN-[(9R)-4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
SMILESCN(C)CCCOc1cc2nc(-c3cccc4c3-c3ccccc3[C@H]4NC(=O)c3ccnc4[nH]ccc34)[nH]c2cc1F
InChIInChI=1S/C33H29FN6O2/c1-40(2)15-6-16-42-28-18-27-26(17-25(28)34)37-32(38-27)24-10-5-9-23-29(24)19-7-3-4-8-20(19)30(23)39-33(41)22-12-14-36-31-21(22)11-13-35-31/h3-5,7-14,17-18,30H,6,15-16H2,1-2H3,(H,35,36)(H,37,38)(H,39,41)/t30-/m1/s1
InChIKeyAAYZXVNBXDRXAJ-SSEXGKCCSA-N
MW560.63 g/mol
LogP6.08
Rot. Bonds8

About N-[(9R)-4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide

N-[(9R)-4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide (PubChem CID 123425956) has the molecular formula C33H29FN6O2 and a molecular weight of 560.63 g/mol. Its IUPAC name is N-[(9R)-4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(9R)-4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
PubChem CID123425956
Molecular FormulaC33H29FN6O2
Molecular Weight560.63 g/mol
Exact Mass560.23
IUPAC NameN-[(9R)-4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
SMILESCN(C)CCCOc1cc2nc(-c3cccc4c3-c3ccccc3[C@H]4NC(=O)c3ccnc4[nH]ccc34)[nH]c2cc1F
InChIInChI=1S/C33H29FN6O2/c1-40(2)15-6-16-42-28-18-27-26(17-25(28)34)37-32(38-27)24-10-5-9-23-29(24)19-7-3-4-8-20(19)30(23)39-33(41)22-12-14-36-31-21(22)11-13-35-31/h3-5,7-14,17-18,30H,6,15-16H2,1-2H3,(H,35,36)(H,37,38)(H,39,41)/t30-/m1/s1
InChIKeyAAYZXVNBXDRXAJ-SSEXGKCCSA-N
XLogP6.08
TPSA98.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[4-(1H-imidazol-2-yl)phenyl]benzamide
CID 44189621
(E)-4-Fluoro-N-(1-(cis-4-(isopropylcarbamoyl)cyclohexyl)-6-(pyridin-2-yloxy)-1H-benzo[d]imidazol-2(3H)-ylidene)benzamide
CID 56650693
(R)-N-(2-(benzyloxy)-1-(5-(4-fluorophenoxy)-1H-benzo[d]imidazol-2-yl)ethyl)-2-(1H-imidazol-4-yl)acetamide
CID 56954240
N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(1H-pyrrol-2-yl)benzamide
CID 44428103
4-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyridine-2-carboxamide
CID 127037244
N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-4-[4-(piperidin-4-ylmethoxy)-3-pyridinyl]benzamide
CID 137639114
N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(5-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
CID 134580790
3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
CID 58200333
2-(1H-indol-3-ylmethyl)-9-(6-methoxy-1H-benzimidazol-2-yl)-2,9-diazaspiro[5.5]undecan-1-one
CID 67251012
6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1H-benzimidazole-2-carboxamide
CID 90683900
US9732075, Example 5.241
CID 118127337
US9732075, Example 5.240
CID 118127721

Frequently Asked Questions

What is the IUPAC name of N-[(9R)-4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?
The IUPAC name of N-[(9R)-4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide (CID 123425956) is N-[(9R)-4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[(9R)-4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?
The canonical SMILES for N-[(9R)-4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide is CN(C)CCCOc1cc2nc(-c3cccc4c3-c3ccccc3[C@H]4NC(=O)c3ccnc4[nH]ccc34)[nH]c2cc1F.
What is the InChIKey of N-[(9R)-4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?
The InChIKey is AAYZXVNBXDRXAJ-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H29FN6O2/c1-40(2)15-6-16-42-28-18-27-26(17-25(28)34)37-32(38-27)24-10-5-9-23-29(24)19-7-3-4-8-20(19)30(23)39-33(41)22-12-14-36-31-21(22)11-13-35-31/h3-5,7-14,17-18,30H,6,15-16H2,1-2H3,(H,35,36)(H,37,38)(H,39,41)/t30-/m1/s1.
What are the key properties of N-[(9R)-4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?
N-[(9R)-4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide has a molecular weight of 560.63 g/mol, XLogP of 6.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9R)-4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide is sourced from PubChem (CID 123425956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).