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

C33H34N6O3 — CID 163490260

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-4-methoxypyridine-2-carboxamide
SMILESCOc1cc(C(=O)N[C@@H]2CN3CCC2CC3)ncc1-c1cc2nccc(-c3ccc(N4CC[C@H](C)C4)c(C#N)c3)c2o1
InChIInChI=1S/C33H34N6O3/c1-20-6-12-39(18-20)29-4-3-22(13-23(29)16-34)24-5-9-35-26-14-31(42-32(24)26)25-17-36-27(15-30(25)41-2)33(40)37-28-19-38-10-7-21(28)8-11-38/h3-5,9,13-15,17,20-21,28H,6-8,10-12,18-19H2,1-2H3,(H,37,40)/t20-,28+/m0/s1
InChIKeyCLZOVDZBNNWBAS-WTYVLRPYSA-N
MW562.67 g/mol
LogP5.11
Rot. Bonds6

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

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-4-methoxypyridine-2-carboxamide (PubChem CID 163490260) has the molecular formula C33H34N6O3 and a molecular weight of 562.67 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-4-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-4-methoxypyridine-2-carboxamide
PubChem CID163490260
Molecular FormulaC33H34N6O3
Molecular Weight562.67 g/mol
Exact Mass562.27
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-4-methoxypyridine-2-carboxamide
SMILESCOc1cc(C(=O)N[C@@H]2CN3CCC2CC3)ncc1-c1cc2nccc(-c3ccc(N4CC[C@H](C)C4)c(C#N)c3)c2o1
InChIInChI=1S/C33H34N6O3/c1-20-6-12-39(18-20)29-4-3-22(13-23(29)16-34)24-5-9-35-26-14-31(42-32(24)26)25-17-36-27(15-30(25)41-2)33(40)37-28-19-38-10-7-21(28)8-11-38/h3-5,9,13-15,17,20-21,28H,6-8,10-12,18-19H2,1-2H3,(H,37,40)/t20-,28+/m0/s1
InChIKeyCLZOVDZBNNWBAS-WTYVLRPYSA-N
XLogP5.11
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-4-methoxypyridine-2-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]-5-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-4-methoxypyridine-2-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-4-methoxypyridine-2-carboxamide (CID 163490260) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-4-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-4-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-4-methoxypyridine-2-carboxamide is COc1cc(C(=O)N[C@@H]2CN3CCC2CC3)ncc1-c1cc2nccc(-c3ccc(N4CC[C@H](C)C4)c(C#N)c3)c2o1.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-4-methoxypyridine-2-carboxamide?
The InChIKey is CLZOVDZBNNWBAS-WTYVLRPYSA-N. The full InChI is InChI=1S/C33H34N6O3/c1-20-6-12-39(18-20)29-4-3-22(13-23(29)16-34)24-5-9-35-26-14-31(42-32(24)26)25-17-36-27(15-30(25)41-2)33(40)37-28-19-38-10-7-21(28)8-11-38/h3-5,9,13-15,17,20-21,28H,6-8,10-12,18-19H2,1-2H3,(H,37,40)/t20-,28+/m0/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-4-methoxypyridine-2-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-4-methoxypyridine-2-carboxamide has a molecular weight of 562.67 g/mol, XLogP of 5.11, 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]-5-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 163490260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).