4-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide

C29H28N4O3 — CID 145224231

IUPAC4-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide
SMILESCOc1cc(C(=O)N(C)C)ccc1-c1cc2nccc(-c3ccc(N4CC[C@H](C)C4)c(C#N)c3)c2o1
InChIInChI=1S/C29H28N4O3/c1-18-10-12-33(17-18)25-8-6-19(13-21(25)16-30)22-9-11-31-24-15-27(36-28(22)24)23-7-5-20(14-26(23)35-4)29(34)32(2)3/h5-9,11,13-15,18H,10,12,17H2,1-4H3/t18-/m0/s1
InChIKeyFGMXERCYRSPYBQ-SFHVURJKSA-N
MW480.57 g/mol
LogP5.59
Rot. Bonds5

About 4-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide

4-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide (PubChem CID 145224231) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 4-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide
PubChem CID145224231
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name4-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide
SMILESCOc1cc(C(=O)N(C)C)ccc1-c1cc2nccc(-c3ccc(N4CC[C@H](C)C4)c(C#N)c3)c2o1
InChIInChI=1S/C29H28N4O3/c1-18-10-12-33(17-18)25-8-6-19(13-21(25)16-30)22-9-11-31-24-15-27(36-28(22)24)23-7-5-20(14-26(23)35-4)29(34)32(2)3/h5-9,11,13-15,18H,10,12,17H2,1-4H3/t18-/m0/s1
InChIKeyFGMXERCYRSPYBQ-SFHVURJKSA-N
XLogP5.59
TPSA82.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide?
The IUPAC name of 4-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide (CID 145224231) is 4-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide?
The canonical SMILES for 4-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide is COc1cc(C(=O)N(C)C)ccc1-c1cc2nccc(-c3ccc(N4CC[C@H](C)C4)c(C#N)c3)c2o1.
What is the InChIKey of 4-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide?
The InChIKey is FGMXERCYRSPYBQ-SFHVURJKSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-18-10-12-33(17-18)25-8-6-19(13-21(25)16-30)22-9-11-31-24-15-27(36-28(22)24)23-7-5-20(14-26(23)35-4)29(34)32(2)3/h5-9,11,13-15,18H,10,12,17H2,1-4H3/t18-/m0/s1.
What are the key properties of 4-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide?
4-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide has a molecular weight of 480.57 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[3-cyano-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 145224231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).