3-[4-[(4S)-4-[(4-fluorobenzoyl)amino]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide

C30H26FN3O3 — CID 90039636

IUPAC3-[4-[(4S)-4-[(4-fluorobenzoyl)amino]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2ccc([C@@]3(NC(=O)c4ccc(F)cc4)CCOc4cccnc43)cc2)c1
InChIInChI=1S/C30H26FN3O3/c1-34(2)29(36)23-6-3-5-22(19-23)20-8-12-24(13-9-20)30(16-18-37-26-7-4-17-32-27(26)30)33-28(35)21-10-14-25(31)15-11-21/h3-15,17,19H,16,18H2,1-2H3,(H,33,35)/t30-/m0/s1
InChIKeyYCZBEURLUMQKTH-PMERELPUSA-N
MW495.55 g/mol
LogP5.05
Rot. Bonds5

About 3-[4-[(4S)-4-[(4-fluorobenzoyl)amino]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide

3-[4-[(4S)-4-[(4-fluorobenzoyl)amino]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide (PubChem CID 90039636) has the molecular formula C30H26FN3O3 and a molecular weight of 495.55 g/mol. Its IUPAC name is 3-[4-[(4S)-4-[(4-fluorobenzoyl)amino]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-[(4S)-4-[(4-fluorobenzoyl)amino]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide
PubChem CID90039636
Molecular FormulaC30H26FN3O3
Molecular Weight495.55 g/mol
Exact Mass495.20
IUPAC Name3-[4-[(4S)-4-[(4-fluorobenzoyl)amino]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2ccc([C@@]3(NC(=O)c4ccc(F)cc4)CCOc4cccnc43)cc2)c1
InChIInChI=1S/C30H26FN3O3/c1-34(2)29(36)23-6-3-5-22(19-23)20-8-12-24(13-9-20)30(16-18-37-26-7-4-17-32-27(26)30)33-28(35)21-10-14-25(31)15-11-21/h3-15,17,19H,16,18H2,1-2H3,(H,33,35)/t30-/m0/s1
InChIKeyYCZBEURLUMQKTH-PMERELPUSA-N
XLogP5.05
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4S)-4-[(4-fluorobenzoyl)amino]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-[(4S)-4-[(4-fluorobenzoyl)amino]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide (CID 90039636) is 3-[4-[(4S)-4-[(4-fluorobenzoyl)amino]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-[(4S)-4-[(4-fluorobenzoyl)amino]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-[(4S)-4-[(4-fluorobenzoyl)amino]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(-c2ccc([C@@]3(NC(=O)c4ccc(F)cc4)CCOc4cccnc43)cc2)c1.
What is the InChIKey of 3-[4-[(4S)-4-[(4-fluorobenzoyl)amino]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide?
The InChIKey is YCZBEURLUMQKTH-PMERELPUSA-N. The full InChI is InChI=1S/C30H26FN3O3/c1-34(2)29(36)23-6-3-5-22(19-23)20-8-12-24(13-9-20)30(16-18-37-26-7-4-17-32-27(26)30)33-28(35)21-10-14-25(31)15-11-21/h3-15,17,19H,16,18H2,1-2H3,(H,33,35)/t30-/m0/s1.
What are the key properties of 3-[4-[(4S)-4-[(4-fluorobenzoyl)amino]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide?
3-[4-[(4S)-4-[(4-fluorobenzoyl)amino]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide has a molecular weight of 495.55 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4S)-4-[(4-fluorobenzoyl)amino]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 90039636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).