3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-(3,3-difluorocyclobutyl)pyridine-2-carboxamide

C24H22ClF5N8O3 — CID 155622459

IUPAC3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-(3,3-difluorocyclobutyl)pyridine-2-carboxamide
SMILES[H]/N=C(\c1ccc(Cl)cc1)N(C[C@@H](O)C(F)(F)F)C(=O)NCc1ncn(-c2cccnc2C(=O)NC2CC(F)(F)C2)n1
InChIInChI=1S/C24H22ClF5N8O3/c25-14-5-3-13(4-6-14)20(31)37(11-17(39)24(28,29)30)22(41)33-10-18-34-12-38(36-18)16-2-1-7-32-19(16)21(40)35-15-8-23(26,27)9-15/h1-7,12,15,17,31,39H,8-11H2,(H,33,41)(H,35,40)/b31-20+/t17-/m1/s1
InChIKeyIEFWCMMMVDVTNV-XVVPQNFISA-N
MW600.94 g/mol
LogP3.30
Rot. Bonds8

About 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-(3,3-difluorocyclobutyl)pyridine-2-carboxamide

3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-(3,3-difluorocyclobutyl)pyridine-2-carboxamide (PubChem CID 155622459) has the molecular formula C24H22ClF5N8O3 and a molecular weight of 600.94 g/mol. Its IUPAC name is 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-(3,3-difluorocyclobutyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-(3,3-difluorocyclobutyl)pyridine-2-carboxamide
PubChem CID155622459
Molecular FormulaC24H22ClF5N8O3
Molecular Weight600.94 g/mol
Exact Mass600.14
IUPAC Name3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-(3,3-difluorocyclobutyl)pyridine-2-carboxamide
SMILES[H]/N=C(\c1ccc(Cl)cc1)N(C[C@@H](O)C(F)(F)F)C(=O)NCc1ncn(-c2cccnc2C(=O)NC2CC(F)(F)C2)n1
InChIInChI=1S/C24H22ClF5N8O3/c25-14-5-3-13(4-6-14)20(31)37(11-17(39)24(28,29)30)22(41)33-10-18-34-12-38(36-18)16-2-1-7-32-19(16)21(40)35-15-8-23(26,27)9-15/h1-7,12,15,17,31,39H,8-11H2,(H,33,41)(H,35,40)/b31-20+/t17-/m1/s1
InChIKeyIEFWCMMMVDVTNV-XVVPQNFISA-N
XLogP3.30
TPSA149.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.94
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-(3,3-difluorocyclobutyl)pyridine-2-carboxamide?
The IUPAC name of 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-(3,3-difluorocyclobutyl)pyridine-2-carboxamide (CID 155622459) is 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-(3,3-difluorocyclobutyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-(3,3-difluorocyclobutyl)pyridine-2-carboxamide?
The canonical SMILES for 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-(3,3-difluorocyclobutyl)pyridine-2-carboxamide is [H]/N=C(\c1ccc(Cl)cc1)N(C[C@@H](O)C(F)(F)F)C(=O)NCc1ncn(-c2cccnc2C(=O)NC2CC(F)(F)C2)n1.
What is the InChIKey of 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-(3,3-difluorocyclobutyl)pyridine-2-carboxamide?
The InChIKey is IEFWCMMMVDVTNV-XVVPQNFISA-N. The full InChI is InChI=1S/C24H22ClF5N8O3/c25-14-5-3-13(4-6-14)20(31)37(11-17(39)24(28,29)30)22(41)33-10-18-34-12-38(36-18)16-2-1-7-32-19(16)21(40)35-15-8-23(26,27)9-15/h1-7,12,15,17,31,39H,8-11H2,(H,33,41)(H,35,40)/b31-20+/t17-/m1/s1.
What are the key properties of 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-(3,3-difluorocyclobutyl)pyridine-2-carboxamide?
3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-(3,3-difluorocyclobutyl)pyridine-2-carboxamide has a molecular weight of 600.94 g/mol, XLogP of 3.30, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-(3,3-difluorocyclobutyl)pyridine-2-carboxamide is sourced from PubChem (CID 155622459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).