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

C32H26FN5O3 — CID 90933845

IUPACN-[(9R)-4-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
SMILESCOCCCOc1cc2nc(-c3cccc4c3-c3ccccc3[C@H]4NC(=O)c3ccnc4[nH]ccc34)[nH]c2cc1F
InChIInChI=1S/C32H26FN5O3/c1-40-14-5-15-41-27-17-26-25(16-24(27)33)36-31(37-26)23-9-4-8-22-28(23)18-6-2-3-7-19(18)29(22)38-32(39)21-11-13-35-30-20(21)10-12-34-30/h2-4,6-13,16-17,29H,5,14-15H2,1H3,(H,34,35)(H,36,37)(H,38,39)/t29-/m1/s1
InChIKeyPRURLKIITLDOJK-GDLZYMKVSA-N
MW547.59 g/mol
LogP6.16
Rot. Bonds8

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

N-[(9R)-4-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide (PubChem CID 90933845) has the molecular formula C32H26FN5O3 and a molecular weight of 547.59 g/mol. Its IUPAC name is N-[(9R)-4-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(9R)-4-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
PubChem CID90933845
Molecular FormulaC32H26FN5O3
Molecular Weight547.59 g/mol
Exact Mass547.20
IUPAC NameN-[(9R)-4-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
SMILESCOCCCOc1cc2nc(-c3cccc4c3-c3ccccc3[C@H]4NC(=O)c3ccnc4[nH]ccc34)[nH]c2cc1F
InChIInChI=1S/C32H26FN5O3/c1-40-14-5-15-41-27-17-26-25(16-24(27)33)36-31(37-26)23-9-4-8-22-28(23)18-6-2-3-7-19(18)29(22)38-32(39)21-11-13-35-30-20(21)10-12-34-30/h2-4,6-13,16-17,29H,5,14-15H2,1H3,(H,34,35)(H,36,37)(H,38,39)/t29-/m1/s1
InChIKeyPRURLKIITLDOJK-GDLZYMKVSA-N
XLogP6.16
TPSA104.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.59
LogP ≤ 56.16
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

(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
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
US9732075, Example 5.281
CID 118127987
US9732075, Example 6.151
CID 118128076
US9732075, Example 5.239
CID 118128165
[4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 154700394
[4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 156202308

Frequently Asked Questions

What is the IUPAC name of N-[(9R)-4-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?
The IUPAC name of N-[(9R)-4-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide (CID 90933845) is N-[(9R)-4-[6-fluoro-5-(3-methoxypropoxy)-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-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?
The canonical SMILES for N-[(9R)-4-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide is COCCCOc1cc2nc(-c3cccc4c3-c3ccccc3[C@H]4NC(=O)c3ccnc4[nH]ccc34)[nH]c2cc1F.
What is the InChIKey of N-[(9R)-4-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?
The InChIKey is PRURLKIITLDOJK-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H26FN5O3/c1-40-14-5-15-41-27-17-26-25(16-24(27)33)36-31(37-26)23-9-4-8-22-28(23)18-6-2-3-7-19(18)29(22)38-32(39)21-11-13-35-30-20(21)10-12-34-30/h2-4,6-13,16-17,29H,5,14-15H2,1H3,(H,34,35)(H,36,37)(H,38,39)/t29-/m1/s1.
What are the key properties of N-[(9R)-4-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?
N-[(9R)-4-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide has a molecular weight of 547.59 g/mol, XLogP of 6.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9R)-4-[6-fluoro-5-(3-methoxypropoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide is sourced from PubChem (CID 90933845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).