[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-6-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C21H18ClFN8O3 — CID 162377578

IUPAC[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-6-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(C#N)CC3)c(F)n2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C21H18ClFN8O3/c1-11(12-4-3-9-25-16(12)22)34-20(33)28-18-15(29-30-31(18)2)13-5-6-14(17(23)26-13)27-19(32)21(10-24)7-8-21/h3-6,9,11H,7-8H2,1-2H3,(H,27,32)(H,28,33)/t11-/m1/s1
InChIKeyFEXNCTIJRZPNNM-LLVKDONJSA-N
MW484.88 g/mol
LogP3.62
Rot. Bonds6

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-6-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-6-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377578) has the molecular formula C21H18ClFN8O3 and a molecular weight of 484.88 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-6-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-6-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID162377578
Molecular FormulaC21H18ClFN8O3
Molecular Weight484.88 g/mol
Exact Mass484.12
IUPAC Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-6-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(C#N)CC3)c(F)n2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C21H18ClFN8O3/c1-11(12-4-3-9-25-16(12)22)34-20(33)28-18-15(29-30-31(18)2)13-5-6-14(17(23)26-13)27-19(32)21(10-24)7-8-21/h3-6,9,11H,7-8H2,1-2H3,(H,27,32)(H,28,33)/t11-/m1/s1
InChIKeyFEXNCTIJRZPNNM-LLVKDONJSA-N
XLogP3.62
TPSA147.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.88
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-6-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-6-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377578) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-6-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-6-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-6-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(C#N)CC3)c(F)n2)nnn1C)c1cccnc1Cl.
What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-6-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is FEXNCTIJRZPNNM-LLVKDONJSA-N. The full InChI is InChI=1S/C21H18ClFN8O3/c1-11(12-4-3-9-25-16(12)22)34-20(33)28-18-15(29-30-31(18)2)13-5-6-14(17(23)26-13)27-19(32)21(10-24)7-8-21/h3-6,9,11H,7-8H2,1-2H3,(H,27,32)(H,28,33)/t11-/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-6-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-6-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 484.88 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-6-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).