1-(3-cyclopropylcyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide

C28H33F3N4O2 — CID 169126682

IUPAC1-(3-cyclopropylcyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cn(C2CC(C3CC3)C2)c(=O)cc1NC1[C@H]2CN(C)C[C@@H]12)c1cccc(C(F)F)c1F
InChIInChI=1S/C28H33F3N4O2/c1-14(18-4-3-5-19(25(18)29)27(30)31)32-28(37)22-13-35(17-8-16(9-17)15-6-7-15)24(36)10-23(22)33-26-20-11-34(2)12-21(20)26/h3-5,10,13-17,20-21,26-27,33H,6-9,11-12H2,1-2H3,(H,32,37)/t14-,16?,17?,20-,21+,26?/m1/s1
InChIKeyINXKHLIODPBDAQ-SRHVXJPBSA-N
MW514.59 g/mol
LogP4.75
Rot. Bonds8

About 1-(3-cyclopropylcyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide

1-(3-cyclopropylcyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide (PubChem CID 169126682) has the molecular formula C28H33F3N4O2 and a molecular weight of 514.59 g/mol. Its IUPAC name is 1-(3-cyclopropylcyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-(3-cyclopropylcyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide
PubChem CID169126682
Molecular FormulaC28H33F3N4O2
Molecular Weight514.59 g/mol
Exact Mass514.26
IUPAC Name1-(3-cyclopropylcyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cn(C2CC(C3CC3)C2)c(=O)cc1NC1[C@H]2CN(C)C[C@@H]12)c1cccc(C(F)F)c1F
InChIInChI=1S/C28H33F3N4O2/c1-14(18-4-3-5-19(25(18)29)27(30)31)32-28(37)22-13-35(17-8-16(9-17)15-6-7-15)24(36)10-23(22)33-26-20-11-34(2)12-21(20)26/h3-5,10,13-17,20-21,26-27,33H,6-9,11-12H2,1-2H3,(H,32,37)/t14-,16?,17?,20-,21+,26?/m1/s1
InChIKeyINXKHLIODPBDAQ-SRHVXJPBSA-N
XLogP4.75
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopropylcyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide?
The IUPAC name of 1-(3-cyclopropylcyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide (CID 169126682) is 1-(3-cyclopropylcyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-(3-cyclopropylcyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide?
The canonical SMILES for 1-(3-cyclopropylcyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide is C[C@@H](NC(=O)c1cn(C2CC(C3CC3)C2)c(=O)cc1NC1[C@H]2CN(C)C[C@@H]12)c1cccc(C(F)F)c1F.
What is the InChIKey of 1-(3-cyclopropylcyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide?
The InChIKey is INXKHLIODPBDAQ-SRHVXJPBSA-N. The full InChI is InChI=1S/C28H33F3N4O2/c1-14(18-4-3-5-19(25(18)29)27(30)31)32-28(37)22-13-35(17-8-16(9-17)15-6-7-15)24(36)10-23(22)33-26-20-11-34(2)12-21(20)26/h3-5,10,13-17,20-21,26-27,33H,6-9,11-12H2,1-2H3,(H,32,37)/t14-,16?,17?,20-,21+,26?/m1/s1.
What are the key properties of 1-(3-cyclopropylcyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide?
1-(3-cyclopropylcyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide has a molecular weight of 514.59 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopropylcyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 169126682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).