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

C29H18F3N5O2 — CID 91068934

IUPACN-[(9R)-4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
SMILESO=C(N[C@@H]1c2ccccc2-c2c(-c3nc4ccc(OC(F)(F)F)cc4[nH]3)cccc21)c1ccnc2[nH]ccc12
InChIInChI=1S/C29H18F3N5O2/c30-29(31,32)39-15-8-9-22-23(14-15)36-27(35-22)21-7-3-6-20-24(21)16-4-1-2-5-17(16)25(20)37-28(38)19-11-13-34-26-18(19)10-12-33-26/h1-14,25H,(H,33,34)(H,35,36)(H,37,38)/t25-/m1/s1
InChIKeyVWJYECJSNNCMFM-RUZDIDTESA-N
MW525.49 g/mol
LogP6.50
Rot. Bonds4

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

N-[(9R)-4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide (PubChem CID 91068934) has the molecular formula C29H18F3N5O2 and a molecular weight of 525.49 g/mol. Its IUPAC name is N-[(9R)-4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(9R)-4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
PubChem CID91068934
Molecular FormulaC29H18F3N5O2
Molecular Weight525.49 g/mol
Exact Mass525.14
IUPAC NameN-[(9R)-4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
SMILESO=C(N[C@@H]1c2ccccc2-c2c(-c3nc4ccc(OC(F)(F)F)cc4[nH]3)cccc21)c1ccnc2[nH]ccc12
InChIInChI=1S/C29H18F3N5O2/c30-29(31,32)39-15-8-9-22-23(14-15)36-27(35-22)21-7-3-6-20-24(21)16-4-1-2-5-17(16)25(20)37-28(38)19-11-13-34-26-18(19)10-12-33-26/h1-14,25H,(H,33,34)(H,35,36)(H,37,38)/t25-/m1/s1
InChIKeyVWJYECJSNNCMFM-RUZDIDTESA-N
XLogP6.50
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.49
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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
N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(1H-pyrrol-2-yl)benzamide
CID 44428103
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
US9732075, Example 5.281
CID 118127987
US9732075, Example 6.151
CID 118128076
US9732075, Example 5.239
CID 118128165
US9732075, Example 5.236
CID 118128230

Frequently Asked Questions

What is the IUPAC name of N-[(9R)-4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?
The IUPAC name of N-[(9R)-4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide (CID 91068934) is N-[(9R)-4-[6-(trifluoromethoxy)-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-(trifluoromethoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?
The canonical SMILES for N-[(9R)-4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide is O=C(N[C@@H]1c2ccccc2-c2c(-c3nc4ccc(OC(F)(F)F)cc4[nH]3)cccc21)c1ccnc2[nH]ccc12.
What is the InChIKey of N-[(9R)-4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?
The InChIKey is VWJYECJSNNCMFM-RUZDIDTESA-N. The full InChI is InChI=1S/C29H18F3N5O2/c30-29(31,32)39-15-8-9-22-23(14-15)36-27(35-22)21-7-3-6-20-24(21)16-4-1-2-5-17(16)25(20)37-28(38)19-11-13-34-26-18(19)10-12-33-26/h1-14,25H,(H,33,34)(H,35,36)(H,37,38)/t25-/m1/s1.
What are the key properties of N-[(9R)-4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?
N-[(9R)-4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide has a molecular weight of 525.49 g/mol, XLogP of 6.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9R)-4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide is sourced from PubChem (CID 91068934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).