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

C29H29F2N7 — CID 154698672

IUPAC4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-piperidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nc3c(N4CCC[C@@H](N)C4)ccnc3n2-c2ccc(N3CCCCC3)cc2F)cc1F
InChIInChI=1S/C29H29F2N7/c30-23-15-19(6-7-20(23)17-32)28-35-27-26(37-14-4-5-21(33)18-37)10-11-34-29(27)38(28)25-9-8-22(16-24(25)31)36-12-2-1-3-13-36/h6-11,15-16,21H,1-5,12-14,18,33H2/t21-/m1/s1
InChIKeyDZYUKWRDXYXVFP-OAQYLSRUSA-N
MW513.60 g/mol
LogP5.16
Rot. Bonds4

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

4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-piperidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile (PubChem CID 154698672) has the molecular formula C29H29F2N7 and a molecular weight of 513.60 g/mol. Its IUPAC name is 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-piperidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-piperidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
PubChem CID154698672
Molecular FormulaC29H29F2N7
Molecular Weight513.60 g/mol
Exact Mass513.25
IUPAC Name4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-piperidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nc3c(N4CCC[C@@H](N)C4)ccnc3n2-c2ccc(N3CCCCC3)cc2F)cc1F
InChIInChI=1S/C29H29F2N7/c30-23-15-19(6-7-20(23)17-32)28-35-27-26(37-14-4-5-21(33)18-37)10-11-34-29(27)38(28)25-9-8-22(16-24(25)31)36-12-2-1-3-13-36/h6-11,15-16,21H,1-5,12-14,18,33H2/t21-/m1/s1
InChIKeyDZYUKWRDXYXVFP-OAQYLSRUSA-N
XLogP5.16
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-piperidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 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) is 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-piperidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-piperidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-piperidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2nc3c(N4CCC[C@@H](N)C4)ccnc3n2-c2ccc(N3CCCCC3)cc2F)cc1F.
What is the InChIKey of 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-piperidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?
The InChIKey is DZYUKWRDXYXVFP-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H29F2N7/c30-23-15-19(6-7-20(23)17-32)28-35-27-26(37-14-4-5-21(33)18-37)10-11-34-29(27)38(28)25-9-8-22(16-24(25)31)36-12-2-1-3-13-36/h6-11,15-16,21H,1-5,12-14,18,33H2/t21-/m1/s1.
What are the key properties of 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-piperidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?
4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-piperidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile has a molecular weight of 513.60 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-piperidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 154698672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).