N-[(2R,3R)-4-[5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl]pyridine-3-carboxamide

C24H20ClF2N5O2 — CID 67556563

IUPACN-[(2R,3R)-4-[5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cccnc1)[C@](O)(Cn1ncnc1-c1ccc(Cl)cc1)c1ccc(F)cc1F
InChIInChI=1S/C24H20ClF2N5O2/c1-15(31-23(33)17-3-2-10-28-12-17)24(34,20-9-8-19(26)11-21(20)27)13-32-22(29-14-30-32)16-4-6-18(25)7-5-16/h2-12,14-15,34H,13H2,1H3,(H,31,33)/t15-,24-/m1/s1
InChIKeyFNGAXBWKUASDIY-OYLFLEFRSA-N
MW483.91 g/mol
LogP3.98
Rot. Bonds7

About N-[(2R,3R)-4-[5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl]pyridine-3-carboxamide

N-[(2R,3R)-4-[5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl]pyridine-3-carboxamide (PubChem CID 67556563) has the molecular formula C24H20ClF2N5O2 and a molecular weight of 483.91 g/mol. Its IUPAC name is N-[(2R,3R)-4-[5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R)-4-[5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl]pyridine-3-carboxamide
PubChem CID67556563
Molecular FormulaC24H20ClF2N5O2
Molecular Weight483.91 g/mol
Exact Mass483.13
IUPAC NameN-[(2R,3R)-4-[5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cccnc1)[C@](O)(Cn1ncnc1-c1ccc(Cl)cc1)c1ccc(F)cc1F
InChIInChI=1S/C24H20ClF2N5O2/c1-15(31-23(33)17-3-2-10-28-12-17)24(34,20-9-8-19(26)11-21(20)27)13-32-22(29-14-30-32)16-4-6-18(25)7-5-16/h2-12,14-15,34H,13H2,1H3,(H,31,33)/t15-,24-/m1/s1
InChIKeyFNGAXBWKUASDIY-OYLFLEFRSA-N
XLogP3.98
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.91
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-4-[5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2R,3R)-4-[5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl]pyridine-3-carboxamide (CID 67556563) is N-[(2R,3R)-4-[5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R,3R)-4-[5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2R,3R)-4-[5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl]pyridine-3-carboxamide is C[C@@H](NC(=O)c1cccnc1)[C@](O)(Cn1ncnc1-c1ccc(Cl)cc1)c1ccc(F)cc1F.
What is the InChIKey of N-[(2R,3R)-4-[5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl]pyridine-3-carboxamide?
The InChIKey is FNGAXBWKUASDIY-OYLFLEFRSA-N. The full InChI is InChI=1S/C24H20ClF2N5O2/c1-15(31-23(33)17-3-2-10-28-12-17)24(34,20-9-8-19(26)11-21(20)27)13-32-22(29-14-30-32)16-4-6-18(25)7-5-16/h2-12,14-15,34H,13H2,1H3,(H,31,33)/t15-,24-/m1/s1.
What are the key properties of N-[(2R,3R)-4-[5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl]pyridine-3-carboxamide?
N-[(2R,3R)-4-[5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl]pyridine-3-carboxamide has a molecular weight of 483.91 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-4-[5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 67556563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).