4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C28H24ClFN4O3 — CID 157387273

IUPAC4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1cc2c(-c3cc(Cl)cc4c3OC(C(=O)N3CCCCC3)C4)ccnc2[nH]1
InChIInChI=1S/C28H24ClFN4O3/c29-17-12-16-13-24(28(36)34-10-2-1-3-11-34)37-25(16)21(14-17)20-8-9-31-26-22(20)15-23(33-26)27(35)32-19-6-4-18(30)5-7-19/h4-9,12,14-15,24H,1-3,10-11,13H2,(H,31,33)(H,32,35)
InChIKeySQXSBYRJXITENV-UHFFFAOYSA-N
MW518.98 g/mol
LogP5.59
Rot. Bonds4

About 4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 157387273) has the molecular formula C28H24ClFN4O3 and a molecular weight of 518.98 g/mol. Its IUPAC name is 4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID157387273
Molecular FormulaC28H24ClFN4O3
Molecular Weight518.98 g/mol
Exact Mass518.15
IUPAC Name4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1cc2c(-c3cc(Cl)cc4c3OC(C(=O)N3CCCCC3)C4)ccnc2[nH]1
InChIInChI=1S/C28H24ClFN4O3/c29-17-12-16-13-24(28(36)34-10-2-1-3-11-34)37-25(16)21(14-17)20-8-9-31-26-22(20)15-23(33-26)27(35)32-19-6-4-18(30)5-7-19/h4-9,12,14-15,24H,1-3,10-11,13H2,(H,31,33)(H,32,35)
InChIKeySQXSBYRJXITENV-UHFFFAOYSA-N
XLogP5.59
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.98
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-3H-imidazo[4,5-c]pyridine;hydrochloride
CID 44530371
[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 156015131
[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 156016018
cis-(5-Chloro-2,3-dihydrobenzofuran-2-yl)(4-methyl-3-(methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methanone
CID 49856322
5-(4-chlorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyridine-2-carboxamide
CID 127036379
US9796708, Example 455
CID 118897431
US10072001, Example 116
CID 118537380
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-(1H-imidazo[4,5-b]pyridin-6-yl)acetamide
CID 9933060
2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-3H-imidazo[4,5-c]pyridine
CID 44530372
4-[5-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 52917767
4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 58931060
5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide
CID 69379616

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 157387273) is 4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is O=C(Nc1ccc(F)cc1)c1cc2c(-c3cc(Cl)cc4c3OC(C(=O)N3CCCCC3)C4)ccnc2[nH]1.
What is the InChIKey of 4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is SQXSBYRJXITENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN4O3/c29-17-12-16-13-24(28(36)34-10-2-1-3-11-34)37-25(16)21(14-17)20-8-9-31-26-22(20)15-23(33-26)27(35)32-19-6-4-18(30)5-7-19/h4-9,12,14-15,24H,1-3,10-11,13H2,(H,31,33)(H,32,35).
What are the key properties of 4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 518.98 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 157387273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).