1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-(2-morpholin-4-ylethylamino)-6-oxopyridine-3-carboxamide

C25H29F5N4O3 — CID 169126841

IUPAC1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-(2-morpholin-4-ylethylamino)-6-oxopyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cn(C2(C(F)F)CC2)c(=O)cc1NCCN1CCOCC1)c1cccc(C(F)F)c1F
InChIInChI=1S/C25H29F5N4O3/c1-15(16-3-2-4-17(21(16)26)22(27)28)32-23(36)18-14-34(25(5-6-25)24(29)30)20(35)13-19(18)31-7-8-33-9-11-37-12-10-33/h2-4,13-15,22,24,31H,5-12H2,1H3,(H,32,36)/t15-/m1/s1
InChIKeyGIDLIDBGSABXRZ-OAHLLOKOSA-N
MW528.52 g/mol
LogP3.91
Rot. Bonds10

About 1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-(2-morpholin-4-ylethylamino)-6-oxopyridine-3-carboxamide

1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-(2-morpholin-4-ylethylamino)-6-oxopyridine-3-carboxamide (PubChem CID 169126841) has the molecular formula C25H29F5N4O3 and a molecular weight of 528.52 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-(2-morpholin-4-ylethylamino)-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-(2-morpholin-4-ylethylamino)-6-oxopyridine-3-carboxamide
PubChem CID169126841
Molecular FormulaC25H29F5N4O3
Molecular Weight528.52 g/mol
Exact Mass528.22
IUPAC Name1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-(2-morpholin-4-ylethylamino)-6-oxopyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cn(C2(C(F)F)CC2)c(=O)cc1NCCN1CCOCC1)c1cccc(C(F)F)c1F
InChIInChI=1S/C25H29F5N4O3/c1-15(16-3-2-4-17(21(16)26)22(27)28)32-23(36)18-14-34(25(5-6-25)24(29)30)20(35)13-19(18)31-7-8-33-9-11-37-12-10-33/h2-4,13-15,22,24,31H,5-12H2,1H3,(H,32,36)/t15-/m1/s1
InChIKeyGIDLIDBGSABXRZ-OAHLLOKOSA-N
XLogP3.91
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.52
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-(2-morpholin-4-ylethylamino)-6-oxopyridine-3-carboxamide?
The IUPAC name of 1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-(2-morpholin-4-ylethylamino)-6-oxopyridine-3-carboxamide (CID 169126841) is 1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-(2-morpholin-4-ylethylamino)-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-(2-morpholin-4-ylethylamino)-6-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-(2-morpholin-4-ylethylamino)-6-oxopyridine-3-carboxamide is C[C@@H](NC(=O)c1cn(C2(C(F)F)CC2)c(=O)cc1NCCN1CCOCC1)c1cccc(C(F)F)c1F.
What is the InChIKey of 1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-(2-morpholin-4-ylethylamino)-6-oxopyridine-3-carboxamide?
The InChIKey is GIDLIDBGSABXRZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H29F5N4O3/c1-15(16-3-2-4-17(21(16)26)22(27)28)32-23(36)18-14-34(25(5-6-25)24(29)30)20(35)13-19(18)31-7-8-33-9-11-37-12-10-33/h2-4,13-15,22,24,31H,5-12H2,1H3,(H,32,36)/t15-/m1/s1.
What are the key properties of 1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-(2-morpholin-4-ylethylamino)-6-oxopyridine-3-carboxamide?
1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-(2-morpholin-4-ylethylamino)-6-oxopyridine-3-carboxamide has a molecular weight of 528.52 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-(2-morpholin-4-ylethylamino)-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 169126841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).