4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile

C28H27F2N7 — CID 154665635

IUPAC4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nc3c(N4CCCC(N)C4)ccnc3n2-c2ccc(N3CCCC3)cc2F)cc1F
InChIInChI=1S/C28H27F2N7/c29-22-14-18(5-6-19(22)16-31)27-34-26-25(36-13-3-4-20(32)17-36)9-10-33-28(26)37(27)24-8-7-21(15-23(24)30)35-11-1-2-12-35/h5-10,14-15,20H,1-4,11-13,17,32H2
InChIKeyRCQRCEDYNDHVKP-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.77
Rot. Bonds4

About 4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile

4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile (PubChem CID 154665635) has the molecular formula C28H27F2N7 and a molecular weight of 499.57 g/mol. Its IUPAC name is 4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
PubChem CID154665635
Molecular FormulaC28H27F2N7
Molecular Weight499.57 g/mol
Exact Mass499.23
IUPAC Name4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nc3c(N4CCCC(N)C4)ccnc3n2-c2ccc(N3CCCC3)cc2F)cc1F
InChIInChI=1S/C28H27F2N7/c29-22-14-18(5-6-19(22)16-31)27-34-26-25(36-13-3-4-20(32)17-36)9-10-33-28(26)37(27)24-8-7-21(15-23(24)30)35-11-1-2-12-35/h5-10,14-15,20H,1-4,11-13,17,32H2
InChIKeyRCQRCEDYNDHVKP-UHFFFAOYSA-N
XLogP4.77
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-piperidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 154698672
4-[3-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-fluorophenyl]-7-(3-aminopiperidin-1-yl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 154665595
4-[7-(3-aminopiperidin-1-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 154665607
4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 154698674
4-[7-(3-aminopiperidin-1-yl)-3-[2-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 155026327
4-[7-[(3R)-3-aminoazepan-1-yl]-3-[2-fluoro-4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 154698680
4-[7-(3-aminopiperidin-1-yl)-3-(4-cyclopropyl-2-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 154665637
4-[7-(3-aminopiperidin-1-yl)-3-[4-(3-ethoxypyrrolidin-1-yl)-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 175158250
4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-cyclohexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 154698704
4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 154698659
4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 165090338
4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 166833990

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile (CID 154665635) is 4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2nc3c(N4CCCC(N)C4)ccnc3n2-c2ccc(N3CCCC3)cc2F)cc1F.
What is the InChIKey of 4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?
The InChIKey is RCQRCEDYNDHVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7/c29-22-14-18(5-6-19(22)16-31)27-34-26-25(36-13-3-4-20(32)17-36)9-10-33-28(26)37(27)24-8-7-21(15-23(24)30)35-11-1-2-12-35/h5-10,14-15,20H,1-4,11-13,17,32H2.
What are the key properties of 4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?
4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile has a molecular weight of 499.57 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 154665635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).