2-[(4,4-difluorocyclohexyl)amino]-5-fluoropyridine-3-carboxylic acid;pyridine-3-carboxamide

C18H19F3N4O3 — CID 118392699

IUPAC2-[(4,4-difluorocyclohexyl)amino]-5-fluoropyridine-3-carboxylic acid;pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1.O=C(O)c1cc(F)cnc1NC1CCC(F)(F)CC1
InChIInChI=1S/C12H13F3N2O2.C6H6N2O/c13-7-5-9(11(18)19)10(16-6-7)17-8-1-3-12(14,15)4-2-8;7-6(9)5-2-1-3-8-4-5/h5-6,8H,1-4H2,(H,16,17)(H,18,19);1-4H,(H2,7,9)
InChIKeyPHKOACCIBJSATQ-UHFFFAOYSA-N
MW396.37 g/mol
LogP3.09
Rot. Bonds4

About 2-[(4,4-difluorocyclohexyl)amino]-5-fluoropyridine-3-carboxylic acid;pyridine-3-carboxamide

2-[(4,4-difluorocyclohexyl)amino]-5-fluoropyridine-3-carboxylic acid;pyridine-3-carboxamide (PubChem CID 118392699) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is 2-[(4,4-difluorocyclohexyl)amino]-5-fluoropyridine-3-carboxylic acid;pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(4,4-difluorocyclohexyl)amino]-5-fluoropyridine-3-carboxylic acid;pyridine-3-carboxamide
PubChem CID118392699
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name2-[(4,4-difluorocyclohexyl)amino]-5-fluoropyridine-3-carboxylic acid;pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1.O=C(O)c1cc(F)cnc1NC1CCC(F)(F)CC1
InChIInChI=1S/C12H13F3N2O2.C6H6N2O/c13-7-5-9(11(18)19)10(16-6-7)17-8-1-3-12(14,15)4-2-8;7-6(9)5-2-1-3-8-4-5/h5-6,8H,1-4H2,(H,16,17)(H,18,19);1-4H,(H2,7,9)
InChIKeyPHKOACCIBJSATQ-UHFFFAOYSA-N
XLogP3.09
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-difluorocyclohexyl)amino]-5-fluoropyridine-3-carboxylic acid;pyridine-3-carboxamide?
The IUPAC name of 2-[(4,4-difluorocyclohexyl)amino]-5-fluoropyridine-3-carboxylic acid;pyridine-3-carboxamide (CID 118392699) is 2-[(4,4-difluorocyclohexyl)amino]-5-fluoropyridine-3-carboxylic acid;pyridine-3-carboxamide.
What is the SMILES notation for 2-[(4,4-difluorocyclohexyl)amino]-5-fluoropyridine-3-carboxylic acid;pyridine-3-carboxamide?
The canonical SMILES for 2-[(4,4-difluorocyclohexyl)amino]-5-fluoropyridine-3-carboxylic acid;pyridine-3-carboxamide is NC(=O)c1cccnc1.O=C(O)c1cc(F)cnc1NC1CCC(F)(F)CC1.
What is the InChIKey of 2-[(4,4-difluorocyclohexyl)amino]-5-fluoropyridine-3-carboxylic acid;pyridine-3-carboxamide?
The InChIKey is PHKOACCIBJSATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2.C6H6N2O/c13-7-5-9(11(18)19)10(16-6-7)17-8-1-3-12(14,15)4-2-8;7-6(9)5-2-1-3-8-4-5/h5-6,8H,1-4H2,(H,16,17)(H,18,19);1-4H,(H2,7,9).
What are the key properties of 2-[(4,4-difluorocyclohexyl)amino]-5-fluoropyridine-3-carboxylic acid;pyridine-3-carboxamide?
2-[(4,4-difluorocyclohexyl)amino]-5-fluoropyridine-3-carboxylic acid;pyridine-3-carboxamide has a molecular weight of 396.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-difluorocyclohexyl)amino]-5-fluoropyridine-3-carboxylic acid;pyridine-3-carboxamide is sourced from PubChem (CID 118392699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).