TWNGNNAKHMJWGL-UHFFFAOYSA-N

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

C₃₃H₃₁F₃N₆O₆ — CID 161006126

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

IUPAC2-[5-[(4,4-difluorocyclohexyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate

SMILESCOC(=O)c1ccnc(-n2nccc2OCc2cccc(F)c2)c1.O=C(O)c1ccnc(-n2nccc2OCC2CCC(F)(F)CC2)c1

InChIInChI=1S/C17H14FN3O3.C16H17F2N3O3/c1-23-17(22)13-5-7-19-15(10-13)21-16(6-8-20-21)24-11-12-3-2-4-14(18)9-12;17-16(18)5-1-11(2-6-16)10-24-14-4-8-20-21(14)13-9-12(15(22)23)3-7-19-13/h2-10H,11H2,1H3;3-4,7-9,11H,1-2,5-6,10H2,(H,22,23)

InChIKeyTWNGNNAKHMJWGL-UHFFFAOYSA-N

MW664.64 g/mol

LogP5.94

Rot. Bonds10

About TWNGNNAKHMJWGL-UHFFFAOYSA-N

TWNGNNAKHMJWGL-UHFFFAOYSA-N (PubChem CID 161006126) has the molecular formula C₃₃H₃₁F₃N₆O₆ and a molecular weight of 664.64 g/mol. Its IUPAC name is 2-[5-[(4,4-difluorocyclohexyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Name	TWNGNNAKHMJWGL-UHFFFAOYSA-N
PubChem CID	161006126
Molecular Formula	C₃₃H₃₁F₃N₆O₆
Molecular Weight	664.64 g/mol
Exact Mass	664.23
IUPAC Name	2-[5-[(4,4-difluorocyclohexyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate
SMILES	COC(=O)c1ccnc(-n2nccc2OCc2cccc(F)c2)c1.O=C(O)c1ccnc(-n2nccc2OCC2CCC(F)(F)CC2)c1
InChI	InChI=1S/C17H14FN3O3.C16H17F2N3O3/c1-23-17(22)13-5-7-19-15(10-13)21-16(6-8-20-21)24-11-12-3-2-4-14(18)9-12;17-16(18)5-1-11(2-6-16)10-24-14-4-8-20-21(14)13-9-12(15(22)23)3-7-19-13/h2-10H,11H2,1H3;3-4,7-9,11H,1-2,5-6,10H2,(H,22,23)
InChIKey	TWNGNNAKHMJWGL-UHFFFAOYSA-N
XLogP	5.94
TPSA	143.48 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	10
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.64
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of TWNGNNAKHMJWGL-UHFFFAOYSA-N (CID 161006126) is 2-[5-[(4,4-difluorocyclohexyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate.

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

The canonical SMILES for TWNGNNAKHMJWGL-UHFFFAOYSA-N is COC(=O)c1ccnc(-n2nccc2OCc2cccc(F)c2)c1.O=C(O)c1ccnc(-n2nccc2OCC2CCC(F)(F)CC2)c1.

What is the InChIKey of TWNGNNAKHMJWGL-UHFFFAOYSA-N?

The InChIKey is TWNGNNAKHMJWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3.C16H17F2N3O3/c1-23-17(22)13-5-7-19-15(10-13)21-16(6-8-20-21)24-11-12-3-2-4-14(18)9-12;17-16(18)5-1-11(2-6-16)10-24-14-4-8-20-21(14)13-9-12(15(22)23)3-7-19-13/h2-10H,11H2,1H3;3-4,7-9,11H,1-2,5-6,10H2,(H,22,23).

What are the key properties of TWNGNNAKHMJWGL-UHFFFAOYSA-N?

TWNGNNAKHMJWGL-UHFFFAOYSA-N has a molecular weight of 664.64 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for TWNGNNAKHMJWGL-UHFFFAOYSA-N is sourced from PubChem (CID 161006126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 161006126 — identifiers, structure, computed properties (public domain)

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