N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[7-[3-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxypyridine-3-carboxamide

C32H31FN6O3 — CID 134565905

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[7-[3-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxypyridine-3-carboxamide
SMILESCOc1cc(C(=O)N[C@@H]2CN3CCC2CC3)cnc1-c1cc2nccc(-c3ccc(N4CC[C@H](F)C4)c(C#N)c3)c2o1
InChIInChI=1S/C32H31FN6O3/c1-41-28-13-22(32(40)37-26-18-38-9-5-19(26)6-10-38)16-36-30(28)29-14-25-31(42-29)24(4-8-35-25)20-2-3-27(21(12-20)15-34)39-11-7-23(33)17-39/h2-4,8,12-14,16,19,23,26H,5-7,9-11,17-18H2,1H3,(H,37,40)/t23-,26+/m0/s1
InChIKeyPVQGFKYGNDXALJ-JYFHCDHNSA-N
MW566.64 g/mol
LogP4.81
Rot. Bonds6

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[7-[3-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxypyridine-3-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[7-[3-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxypyridine-3-carboxamide (PubChem CID 134565905) has the molecular formula C32H31FN6O3 and a molecular weight of 566.64 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[7-[3-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[7-[3-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxypyridine-3-carboxamide
PubChem CID134565905
Molecular FormulaC32H31FN6O3
Molecular Weight566.64 g/mol
Exact Mass566.24
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[7-[3-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxypyridine-3-carboxamide
SMILESCOc1cc(C(=O)N[C@@H]2CN3CCC2CC3)cnc1-c1cc2nccc(-c3ccc(N4CC[C@H](F)C4)c(C#N)c3)c2o1
InChIInChI=1S/C32H31FN6O3/c1-41-28-13-22(32(40)37-26-18-38-9-5-19(26)6-10-38)16-36-30(28)29-14-25-31(42-29)24(4-8-35-25)20-2-3-27(21(12-20)15-34)39-11-7-23(33)17-39/h2-4,8,12-14,16,19,23,26H,5-7,9-11,17-18H2,1H3,(H,37,40)/t23-,26+/m0/s1
InChIKeyPVQGFKYGNDXALJ-JYFHCDHNSA-N
XLogP4.81
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.64
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[7-[3-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxypyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[7-[3-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxypyridine-3-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[7-[3-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxypyridine-3-carboxamide (CID 134565905) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[7-[3-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxypyridine-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[7-[3-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxypyridine-3-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[7-[3-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxypyridine-3-carboxamide is COc1cc(C(=O)N[C@@H]2CN3CCC2CC3)cnc1-c1cc2nccc(-c3ccc(N4CC[C@H](F)C4)c(C#N)c3)c2o1.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[7-[3-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxypyridine-3-carboxamide?
The InChIKey is PVQGFKYGNDXALJ-JYFHCDHNSA-N. The full InChI is InChI=1S/C32H31FN6O3/c1-41-28-13-22(32(40)37-26-18-38-9-5-19(26)6-10-38)16-36-30(28)29-14-25-31(42-29)24(4-8-35-25)20-2-3-27(21(12-20)15-34)39-11-7-23(33)17-39/h2-4,8,12-14,16,19,23,26H,5-7,9-11,17-18H2,1H3,(H,37,40)/t23-,26+/m0/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[7-[3-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxypyridine-3-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[7-[3-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxypyridine-3-carboxamide has a molecular weight of 566.64 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[7-[3-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxypyridine-3-carboxamide is sourced from PubChem (CID 134565905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).