1-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)amino]-6-oxopyridine-3-carboxamide

C27H31F5N4O2 — CID 169321739

IUPAC1-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)amino]-6-oxopyridine-3-carboxamide
SMILESC[C@H](c1cccc(C(F)F)c1F)N(c1cc(=O)n(C2(C(F)F)CCC2)cc1C(N)=O)C1C2CC1CN(C)C2
InChIInChI=1S/C27H31F5N4O2/c1-14(17-5-3-6-18(22(17)28)24(29)30)36(23-15-9-16(23)12-34(2)11-15)20-10-21(37)35(13-19(20)25(33)38)27(26(31)32)7-4-8-27/h3,5-6,10,13-16,23-24,26H,4,7-9,11-12H2,1-2H3,(H2,33,38)/t14-,15?,16?,23?/m1/s1
InChIKeyRZTIWKNOMMVQGP-DUTYFCQDSA-N
MW538.56 g/mol
LogP4.69
Rot. Bonds8

About 1-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)amino]-6-oxopyridine-3-carboxamide

1-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)amino]-6-oxopyridine-3-carboxamide (PubChem CID 169321739) has the molecular formula C27H31F5N4O2 and a molecular weight of 538.56 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)amino]-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)amino]-6-oxopyridine-3-carboxamide
PubChem CID169321739
Molecular FormulaC27H31F5N4O2
Molecular Weight538.56 g/mol
Exact Mass538.24
IUPAC Name1-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)amino]-6-oxopyridine-3-carboxamide
SMILESC[C@H](c1cccc(C(F)F)c1F)N(c1cc(=O)n(C2(C(F)F)CCC2)cc1C(N)=O)C1C2CC1CN(C)C2
InChIInChI=1S/C27H31F5N4O2/c1-14(17-5-3-6-18(22(17)28)24(29)30)36(23-15-9-16(23)12-34(2)11-15)20-10-21(37)35(13-19(20)25(33)38)27(26(31)32)7-4-8-27/h3,5-6,10,13-16,23-24,26H,4,7-9,11-12H2,1-2H3,(H2,33,38)/t14-,15?,16?,23?/m1/s1
InChIKeyRZTIWKNOMMVQGP-DUTYFCQDSA-N
XLogP4.69
TPSA71.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)amino]-6-oxopyridine-3-carboxamide?
The IUPAC name of 1-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)amino]-6-oxopyridine-3-carboxamide (CID 169321739) is 1-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)amino]-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)amino]-6-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)amino]-6-oxopyridine-3-carboxamide is C[C@H](c1cccc(C(F)F)c1F)N(c1cc(=O)n(C2(C(F)F)CCC2)cc1C(N)=O)C1C2CC1CN(C)C2.
What is the InChIKey of 1-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)amino]-6-oxopyridine-3-carboxamide?
The InChIKey is RZTIWKNOMMVQGP-DUTYFCQDSA-N. The full InChI is InChI=1S/C27H31F5N4O2/c1-14(17-5-3-6-18(22(17)28)24(29)30)36(23-15-9-16(23)12-34(2)11-15)20-10-21(37)35(13-19(20)25(33)38)27(26(31)32)7-4-8-27/h3,5-6,10,13-16,23-24,26H,4,7-9,11-12H2,1-2H3,(H2,33,38)/t14-,15?,16?,23?/m1/s1.
What are the key properties of 1-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)amino]-6-oxopyridine-3-carboxamide?
1-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)amino]-6-oxopyridine-3-carboxamide has a molecular weight of 538.56 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)amino]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 169321739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).