[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate

C21H19ClF2N8O3 — CID 162377489

IUPAC[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ncc(NC(=O)C34CC(F)(C3)C4)cn2)nnn1C)c1cc(F)cnc1Cl
InChIInChI=1S/C21H19ClF2N8O3/c1-10(13-3-11(23)4-25-15(13)22)35-19(34)29-17-14(30-31-32(17)2)16-26-5-12(6-27-16)28-18(33)20-7-21(24,8-20)9-20/h3-6,10H,7-9H2,1-2H3,(H,28,33)(H,29,34)/t10-,20?,21?/m1/s1
InChIKeyVSILMPSOHNVUBE-AAZSREKSSA-N
MW504.89 g/mol
LogP3.60
Rot. Bonds6

About [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377489) has the molecular formula C21H19ClF2N8O3 and a molecular weight of 504.89 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate
PubChem CID162377489
Molecular FormulaC21H19ClF2N8O3
Molecular Weight504.89 g/mol
Exact Mass504.12
IUPAC Name[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ncc(NC(=O)C34CC(F)(C3)C4)cn2)nnn1C)c1cc(F)cnc1Cl
InChIInChI=1S/C21H19ClF2N8O3/c1-10(13-3-11(23)4-25-15(13)22)35-19(34)29-17-14(30-31-32(17)2)16-26-5-12(6-27-16)28-18(33)20-7-21(24,8-20)9-20/h3-6,10H,7-9H2,1-2H3,(H,28,33)(H,29,34)/t10-,20?,21?/m1/s1
InChIKeyVSILMPSOHNVUBE-AAZSREKSSA-N
XLogP3.60
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.89
LogP ≤ 53.60
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-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate (CID 162377489) is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ncc(NC(=O)C34CC(F)(C3)C4)cn2)nnn1C)c1cc(F)cnc1Cl.
What is the InChIKey of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is VSILMPSOHNVUBE-AAZSREKSSA-N. The full InChI is InChI=1S/C21H19ClF2N8O3/c1-10(13-3-11(23)4-25-15(13)22)35-19(34)29-17-14(30-31-32(17)2)16-26-5-12(6-27-16)28-18(33)20-7-21(24,8-20)9-20/h3-6,10H,7-9H2,1-2H3,(H,28,33)(H,29,34)/t10-,20?,21?/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 504.89 g/mol, XLogP of 3.60, 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-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).