PHKOACCIBJSATQ-UHFFFAOYSA-N

Name: PHKOACCIBJSATQ-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₈H₁₉F₃N₄O₃ — CID 118392699

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 PHKOACCIBJSATQ-UHFFFAOYSA-N

PHKOACCIBJSATQ-UHFFFAOYSA-N (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 Name	PHKOACCIBJSATQ-UHFFFAOYSA-N
PubChem CID	118392699
Molecular Formula	C₁₈H₁₉F₃N₄O₃
Molecular Weight	396.37 g/mol
Exact Mass	396.14
IUPAC Name	2-[(4,4-difluorocyclohexyl)amino]-5-fluoropyridine-3-carboxylic acid;pyridine-3-carboxamide
SMILES	NC(=O)c1cccnc1.O=C(O)c1cc(F)cnc1NC1CCC(F)(F)CC1
InChI	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)
InChIKey	PHKOACCIBJSATQ-UHFFFAOYSA-N
XLogP	3.09
TPSA	118.20 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.37
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of PHKOACCIBJSATQ-UHFFFAOYSA-N?

The IUPAC name of PHKOACCIBJSATQ-UHFFFAOYSA-N (CID 118392699) is 2-[(4,4-difluorocyclohexyl)amino]-5-fluoropyridine-3-carboxylic acid;pyridine-3-carboxamide.

What is the SMILES notation for PHKOACCIBJSATQ-UHFFFAOYSA-N?

The canonical SMILES for PHKOACCIBJSATQ-UHFFFAOYSA-N is NC(=O)c1cccnc1.O=C(O)c1cc(F)cnc1NC1CCC(F)(F)CC1.

What is the InChIKey of PHKOACCIBJSATQ-UHFFFAOYSA-N?

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 PHKOACCIBJSATQ-UHFFFAOYSA-N?

PHKOACCIBJSATQ-UHFFFAOYSA-N 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 PHKOACCIBJSATQ-UHFFFAOYSA-N is sourced from PubChem (CID 118392699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 118392699 — identifiers, structure, computed properties (public domain)

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