4-[[3-cyclopropyl-1-[(2,2-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-2-carboxylic acid

C19H17F5N4O3 — CID 167334374

IUPAC4-[[3-cyclopropyl-1-[(2,2-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2c(C(F)(F)F)c(C3CC3)nn2CC2CCC2(F)F)ccn1
InChIInChI=1S/C19H17F5N4O3/c20-18(21)5-3-10(18)8-28-15(13(19(22,23)24)14(27-28)9-1-2-9)16(29)26-11-4-6-25-12(7-11)17(30)31/h4,6-7,9-10H,1-3,5,8H2,(H,30,31)(H,25,26,29)
InChIKeyHVBYGZDMPCAAMY-UHFFFAOYSA-N
MW444.36 g/mol
LogP4.17
Rot. Bonds6

About 4-[[3-cyclopropyl-1-[(2,2-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-2-carboxylic acid

4-[[3-cyclopropyl-1-[(2,2-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-2-carboxylic acid (PubChem CID 167334374) has the molecular formula C19H17F5N4O3 and a molecular weight of 444.36 g/mol. Its IUPAC name is 4-[[3-cyclopropyl-1-[(2,2-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-cyclopropyl-1-[(2,2-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-2-carboxylic acid
PubChem CID167334374
Molecular FormulaC19H17F5N4O3
Molecular Weight444.36 g/mol
Exact Mass444.12
IUPAC Name4-[[3-cyclopropyl-1-[(2,2-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2c(C(F)(F)F)c(C3CC3)nn2CC2CCC2(F)F)ccn1
InChIInChI=1S/C19H17F5N4O3/c20-18(21)5-3-10(18)8-28-15(13(19(22,23)24)14(27-28)9-1-2-9)16(29)26-11-4-6-25-12(7-11)17(30)31/h4,6-7,9-10H,1-3,5,8H2,(H,30,31)(H,25,26,29)
InChIKeyHVBYGZDMPCAAMY-UHFFFAOYSA-N
XLogP4.17
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyclopropyl-1-[(2,2-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[3-cyclopropyl-1-[(2,2-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-2-carboxylic acid (CID 167334374) is 4-[[3-cyclopropyl-1-[(2,2-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[3-cyclopropyl-1-[(2,2-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[3-cyclopropyl-1-[(2,2-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-2-carboxylic acid is O=C(O)c1cc(NC(=O)c2c(C(F)(F)F)c(C3CC3)nn2CC2CCC2(F)F)ccn1.
What is the InChIKey of 4-[[3-cyclopropyl-1-[(2,2-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-2-carboxylic acid?
The InChIKey is HVBYGZDMPCAAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5N4O3/c20-18(21)5-3-10(18)8-28-15(13(19(22,23)24)14(27-28)9-1-2-9)16(29)26-11-4-6-25-12(7-11)17(30)31/h4,6-7,9-10H,1-3,5,8H2,(H,30,31)(H,25,26,29).
What are the key properties of 4-[[3-cyclopropyl-1-[(2,2-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-2-carboxylic acid?
4-[[3-cyclopropyl-1-[(2,2-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-2-carboxylic acid has a molecular weight of 444.36 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyclopropyl-1-[(2,2-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 167334374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).