1-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-[3-(dimethylamino)cyclobutyl]amino]-6-oxopyridine-3-carboxamide

C25H29F5N4O2 — CID 172558745

IUPAC1-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-[3-(dimethylamino)cyclobutyl]amino]-6-oxopyridine-3-carboxamide
SMILESC[C@H](c1cccc(C(F)F)c1F)N(c1cc(=O)n(C2(C(F)F)CC2)cc1C(N)=O)C1CC(N(C)C)C1
InChIInChI=1S/C25H29F5N4O2/c1-13(16-5-4-6-17(21(16)26)22(27)28)34(15-9-14(10-15)32(2)3)19-11-20(35)33(12-18(19)23(31)36)25(7-8-25)24(29)30/h4-6,11-15,22,24H,7-10H2,1-3H3,(H2,31,36)/t13-,14?,15?/m1/s1
InChIKeyJDKBNZQPSPPKPQ-WLYUNCDWSA-N
MW512.52 g/mol
LogP4.44
Rot. Bonds9

About 1-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-[3-(dimethylamino)cyclobutyl]amino]-6-oxopyridine-3-carboxamide

1-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-[3-(dimethylamino)cyclobutyl]amino]-6-oxopyridine-3-carboxamide (PubChem CID 172558745) has the molecular formula C25H29F5N4O2 and a molecular weight of 512.52 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-[3-(dimethylamino)cyclobutyl]amino]-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-[3-(dimethylamino)cyclobutyl]amino]-6-oxopyridine-3-carboxamide
PubChem CID172558745
Molecular FormulaC25H29F5N4O2
Molecular Weight512.52 g/mol
Exact Mass512.22
IUPAC Name1-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-[3-(dimethylamino)cyclobutyl]amino]-6-oxopyridine-3-carboxamide
SMILESC[C@H](c1cccc(C(F)F)c1F)N(c1cc(=O)n(C2(C(F)F)CC2)cc1C(N)=O)C1CC(N(C)C)C1
InChIInChI=1S/C25H29F5N4O2/c1-13(16-5-4-6-17(21(16)26)22(27)28)34(15-9-14(10-15)32(2)3)19-11-20(35)33(12-18(19)23(31)36)25(7-8-25)24(29)30/h4-6,11-15,22,24H,7-10H2,1-3H3,(H2,31,36)/t13-,14?,15?/m1/s1
InChIKeyJDKBNZQPSPPKPQ-WLYUNCDWSA-N
XLogP4.44
TPSA71.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-[3-(dimethylamino)cyclobutyl]amino]-6-oxopyridine-3-carboxamide?
The IUPAC name of 1-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-[3-(dimethylamino)cyclobutyl]amino]-6-oxopyridine-3-carboxamide (CID 172558745) is 1-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-[3-(dimethylamino)cyclobutyl]amino]-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-[3-(dimethylamino)cyclobutyl]amino]-6-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-[3-(dimethylamino)cyclobutyl]amino]-6-oxopyridine-3-carboxamide is C[C@H](c1cccc(C(F)F)c1F)N(c1cc(=O)n(C2(C(F)F)CC2)cc1C(N)=O)C1CC(N(C)C)C1.
What is the InChIKey of 1-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-[3-(dimethylamino)cyclobutyl]amino]-6-oxopyridine-3-carboxamide?
The InChIKey is JDKBNZQPSPPKPQ-WLYUNCDWSA-N. The full InChI is InChI=1S/C25H29F5N4O2/c1-13(16-5-4-6-17(21(16)26)22(27)28)34(15-9-14(10-15)32(2)3)19-11-20(35)33(12-18(19)23(31)36)25(7-8-25)24(29)30/h4-6,11-15,22,24H,7-10H2,1-3H3,(H2,31,36)/t13-,14?,15?/m1/s1.
What are the key properties of 1-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-[3-(dimethylamino)cyclobutyl]amino]-6-oxopyridine-3-carboxamide?
1-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-[3-(dimethylamino)cyclobutyl]amino]-6-oxopyridine-3-carboxamide has a molecular weight of 512.52 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-[3-(dimethylamino)cyclobutyl]amino]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 172558745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).