N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide

C26H33F3N4O3 — CID 169127003

IUPACN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cn(C2CCOCC2)c(=O)cc1NC1CCN(C)CC1)c1cccc(C(F)F)c1F
InChIInChI=1S/C26H33F3N4O3/c1-16(19-4-3-5-20(24(19)27)25(28)29)30-26(35)21-15-33(18-8-12-36-13-9-18)23(34)14-22(21)31-17-6-10-32(2)11-7-17/h3-5,14-18,25,31H,6-13H2,1-2H3,(H,30,35)/t16-/m1/s1
InChIKeyFAJBXQOJAKGGOT-MRXNPFEDSA-N
MW506.57 g/mol
LogP4.27
Rot. Bonds7

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide (PubChem CID 169127003) has the molecular formula C26H33F3N4O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
PubChem CID169127003
Molecular FormulaC26H33F3N4O3
Molecular Weight506.57 g/mol
Exact Mass506.25
IUPAC NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cn(C2CCOCC2)c(=O)cc1NC1CCN(C)CC1)c1cccc(C(F)F)c1F
InChIInChI=1S/C26H33F3N4O3/c1-16(19-4-3-5-20(24(19)27)25(28)29)30-26(35)21-15-33(18-8-12-36-13-9-18)23(34)14-22(21)31-17-6-10-32(2)11-7-17/h3-5,14-18,25,31H,6-13H2,1-2H3,(H,30,35)/t16-/m1/s1
InChIKeyFAJBXQOJAKGGOT-MRXNPFEDSA-N
XLogP4.27
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide?
The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide (CID 169127003) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide is C[C@@H](NC(=O)c1cn(C2CCOCC2)c(=O)cc1NC1CCN(C)CC1)c1cccc(C(F)F)c1F.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide?
The InChIKey is FAJBXQOJAKGGOT-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H33F3N4O3/c1-16(19-4-3-5-20(24(19)27)25(28)29)30-26(35)21-15-33(18-8-12-36-13-9-18)23(34)14-22(21)31-17-6-10-32(2)11-7-17/h3-5,14-18,25,31H,6-13H2,1-2H3,(H,30,35)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide?
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide has a molecular weight of 506.57 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 169127003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).