5-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyridin-3-amine

C32H31FN8O — CID 126566076

IUPAC5-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyridin-3-amine
SMILESNc1cncc(-c2ccc3c(n2)C(c2nc4c(-c5cc(F)cc(OCCN6CCCC6)c5)nccc4[nH]2)=NCCC3)c1
InChIInChI=1S/C32H31FN8O/c33-23-14-21(16-25(17-23)42-13-12-41-10-1-2-11-41)28-30-27(7-9-37-28)39-32(40-30)31-29-20(4-3-8-36-31)5-6-26(38-29)22-15-24(34)19-35-18-22/h5-7,9,14-19H,1-4,8,10-13,34H2,(H,39,40)
InChIKeyDZVXHCLLEJVQNS-UHFFFAOYSA-N
MW562.65 g/mol
LogP5.06
Rot. Bonds7

About 5-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyridin-3-amine

5-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyridin-3-amine (PubChem CID 126566076) has the molecular formula C32H31FN8O and a molecular weight of 562.65 g/mol. Its IUPAC name is 5-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyridin-3-amine.

Molecular Properties

Compound Name5-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyridin-3-amine
PubChem CID126566076
Molecular FormulaC32H31FN8O
Molecular Weight562.65 g/mol
Exact Mass562.26
IUPAC Name5-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyridin-3-amine
SMILESNc1cncc(-c2ccc3c(n2)C(c2nc4c(-c5cc(F)cc(OCCN6CCCC6)c5)nccc4[nH]2)=NCCC3)c1
InChIInChI=1S/C32H31FN8O/c33-23-14-21(16-25(17-23)42-13-12-41-10-1-2-11-41)28-30-27(7-9-37-28)39-32(40-30)31-29-20(4-3-8-36-31)5-6-26(38-29)22-15-24(34)19-35-18-22/h5-7,9,14-19H,1-4,8,10-13,34H2,(H,39,40)
InChIKeyDZVXHCLLEJVQNS-UHFFFAOYSA-N
XLogP5.06
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.65
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyridin-3-amine?
The IUPAC name of 5-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyridin-3-amine (CID 126566076) is 5-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyridin-3-amine.
What is the SMILES notation for 5-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyridin-3-amine?
The canonical SMILES for 5-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyridin-3-amine is Nc1cncc(-c2ccc3c(n2)C(c2nc4c(-c5cc(F)cc(OCCN6CCCC6)c5)nccc4[nH]2)=NCCC3)c1.
What is the InChIKey of 5-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyridin-3-amine?
The InChIKey is DZVXHCLLEJVQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN8O/c33-23-14-21(16-25(17-23)42-13-12-41-10-1-2-11-41)28-30-27(7-9-37-28)39-32(40-30)31-29-20(4-3-8-36-31)5-6-26(38-29)22-15-24(34)19-35-18-22/h5-7,9,14-19H,1-4,8,10-13,34H2,(H,39,40).
What are the key properties of 5-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyridin-3-amine?
5-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyridin-3-amine has a molecular weight of 562.65 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyridin-3-amine is sourced from PubChem (CID 126566076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).