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

C27H33F3N4O2 — CID 169126693

IUPAC1-[(1S,2R)-2-cyclopropylcyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cn([C@H]2C[C@@H]2C2CC2)c(=O)cc1NC1CCN(C)CC1)c1cccc(C(F)F)c1F
InChIInChI=1S/C27H33F3N4O2/c1-15(18-4-3-5-19(25(18)28)26(29)30)31-27(36)21-14-34(23-12-20(23)16-6-7-16)24(35)13-22(21)32-17-8-10-33(2)11-9-17/h3-5,13-17,20,23,26,32H,6-12H2,1-2H3,(H,31,36)/t15-,20-,23+/m1/s1
InChIKeyUCLXDXULUSMDJL-OFSQETHSSA-N
MW502.58 g/mol
LogP4.89
Rot. Bonds8

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

1-[(1S,2R)-2-cyclopropylcyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide (PubChem CID 169126693) has the molecular formula C27H33F3N4O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is 1-[(1S,2R)-2-cyclopropylcyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(1S,2R)-2-cyclopropylcyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide
PubChem CID169126693
Molecular FormulaC27H33F3N4O2
Molecular Weight502.58 g/mol
Exact Mass502.26
IUPAC Name1-[(1S,2R)-2-cyclopropylcyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cn([C@H]2C[C@@H]2C2CC2)c(=O)cc1NC1CCN(C)CC1)c1cccc(C(F)F)c1F
InChIInChI=1S/C27H33F3N4O2/c1-15(18-4-3-5-19(25(18)28)26(29)30)31-27(36)21-14-34(23-12-20(23)16-6-7-16)24(35)13-22(21)32-17-8-10-33(2)11-9-17/h3-5,13-17,20,23,26,32H,6-12H2,1-2H3,(H,31,36)/t15-,20-,23+/m1/s1
InChIKeyUCLXDXULUSMDJL-OFSQETHSSA-N
XLogP4.89
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,2R)-2-cyclopropylcyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-cyclopropylcyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(1S,2R)-2-cyclopropylcyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide (CID 169126693) is 1-[(1S,2R)-2-cyclopropylcyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(1S,2R)-2-cyclopropylcyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(1S,2R)-2-cyclopropylcyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide is C[C@@H](NC(=O)c1cn([C@H]2C[C@@H]2C2CC2)c(=O)cc1NC1CCN(C)CC1)c1cccc(C(F)F)c1F.
What is the InChIKey of 1-[(1S,2R)-2-cyclopropylcyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide?
The InChIKey is UCLXDXULUSMDJL-OFSQETHSSA-N. The full InChI is InChI=1S/C27H33F3N4O2/c1-15(18-4-3-5-19(25(18)28)26(29)30)31-27(36)21-14-34(23-12-20(23)16-6-7-16)24(35)13-22(21)32-17-8-10-33(2)11-9-17/h3-5,13-17,20,23,26,32H,6-12H2,1-2H3,(H,31,36)/t15-,20-,23+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-cyclopropylcyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide?
1-[(1S,2R)-2-cyclopropylcyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-cyclopropylcyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 169126693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).