[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C21H20ClF2N7O3 — CID 162377588

IUPAC[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3CCC3(F)F)cn2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C21H20ClF2N7O3/c1-11(13-4-3-9-25-17(13)22)34-20(33)28-18-16(29-30-31(18)2)15-6-5-12(10-26-15)27-19(32)14-7-8-21(14,23)24/h3-6,9-11,14H,7-8H2,1-2H3,(H,27,32)(H,28,33)/t11-,14?/m1/s1
InChIKeyRMDOTZZTECWBJB-YNODCEANSA-N
MW491.89 g/mol
LogP4.22
Rot. Bonds6

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

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377588) has the molecular formula C21H20ClF2N7O3 and a molecular weight of 491.89 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID162377588
Molecular FormulaC21H20ClF2N7O3
Molecular Weight491.89 g/mol
Exact Mass491.13
IUPAC Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3CCC3(F)F)cn2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C21H20ClF2N7O3/c1-11(13-4-3-9-25-17(13)22)34-20(33)28-18-16(29-30-31(18)2)15-6-5-12(10-26-15)27-19(32)14-7-8-21(14,23)24/h3-6,9-11,14H,7-8H2,1-2H3,(H,27,32)(H,28,33)/t11-,14?/m1/s1
InChIKeyRMDOTZZTECWBJB-YNODCEANSA-N
XLogP4.22
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.89
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(2,2-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377588) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3CCC3(F)F)cn2)nnn1C)c1cccnc1Cl.
What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is RMDOTZZTECWBJB-YNODCEANSA-N. The full InChI is InChI=1S/C21H20ClF2N7O3/c1-11(13-4-3-9-25-17(13)22)34-20(33)28-18-16(29-30-31(18)2)15-6-5-12(10-26-15)27-19(32)14-7-8-21(14,23)24/h3-6,9-11,14H,7-8H2,1-2H3,(H,27,32)(H,28,33)/t11-,14?/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 491.89 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).