[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate

C22H17ClF3N9O3 — CID 162377541

IUPAC[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3cnc(C(F)(F)F)nc3)cn2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C22H17ClF3N9O3/c1-11(14-4-3-7-27-17(14)23)38-21(37)32-18-16(33-34-35(18)2)15-6-5-13(10-28-15)31-19(36)12-8-29-20(30-9-12)22(24,25)26/h3-11H,1-2H3,(H,31,36)(H,32,37)/t11-/m1/s1
InChIKeySVDQILAITXYJKI-LLVKDONJSA-N
MW547.89 g/mol
LogP4.30
Rot. Bonds6

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate (PubChem CID 162377541) has the molecular formula C22H17ClF3N9O3 and a molecular weight of 547.89 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
PubChem CID162377541
Molecular FormulaC22H17ClF3N9O3
Molecular Weight547.89 g/mol
Exact Mass547.11
IUPAC Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3cnc(C(F)(F)F)nc3)cn2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C22H17ClF3N9O3/c1-11(14-4-3-7-27-17(14)23)38-21(37)32-18-16(33-34-35(18)2)15-6-5-13(10-28-15)31-19(36)12-8-29-20(30-9-12)22(24,25)26/h3-11H,1-2H3,(H,31,36)(H,32,37)/t11-/m1/s1
InChIKeySVDQILAITXYJKI-LLVKDONJSA-N
XLogP4.30
TPSA149.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.89
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate (CID 162377541) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3cnc(C(F)(F)F)nc3)cn2)nnn1C)c1cccnc1Cl.
What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate?
The InChIKey is SVDQILAITXYJKI-LLVKDONJSA-N. The full InChI is InChI=1S/C22H17ClF3N9O3/c1-11(14-4-3-7-27-17(14)23)38-21(37)32-18-16(33-34-35(18)2)15-6-5-13(10-28-15)31-19(36)12-8-29-20(30-9-12)22(24,25)26/h3-11H,1-2H3,(H,31,36)(H,32,37)/t11-/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate?
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate has a molecular weight of 547.89 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate is sourced from PubChem (CID 162377541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).