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

C21H21ClFN7O4 — CID 162377488

IUPAC[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-fluoro-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(F)CC(O)C3)cn2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C21H21ClFN7O4/c1-11(14-4-3-7-24-17(14)22)34-20(33)27-18-16(28-29-30(18)2)15-6-5-12(10-25-15)26-19(32)21(23)8-13(31)9-21/h3-7,10-11,13,31H,8-9H2,1-2H3,(H,26,32)(H,27,33)/t11-,13?,21?/m1/s1
InChIKeyYASXQYSNNQLDCZ-RDOHHJGLSA-N
MW489.90 g/mol
LogP3.04
Rot. Bonds6

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

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-fluoro-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377488) has the molecular formula C21H21ClFN7O4 and a molecular weight of 489.90 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-fluoro-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-fluoro-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID162377488
Molecular FormulaC21H21ClFN7O4
Molecular Weight489.90 g/mol
Exact Mass489.13
IUPAC Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-fluoro-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(F)CC(O)C3)cn2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C21H21ClFN7O4/c1-11(14-4-3-7-24-17(14)22)34-20(33)27-18-16(28-29-30(18)2)15-6-5-12(10-25-15)26-19(32)21(23)8-13(31)9-21/h3-7,10-11,13,31H,8-9H2,1-2H3,(H,26,32)(H,27,33)/t11-,13?,21?/m1/s1
InChIKeyYASXQYSNNQLDCZ-RDOHHJGLSA-N
XLogP3.04
TPSA144.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.90
LogP ≤ 53.04
H-Bond Donors ≤ 53
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-fluoro-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-fluoro-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377488) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-fluoro-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-fluoro-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-fluoro-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(F)CC(O)C3)cn2)nnn1C)c1cccnc1Cl.
What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-fluoro-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is YASXQYSNNQLDCZ-RDOHHJGLSA-N. The full InChI is InChI=1S/C21H21ClFN7O4/c1-11(14-4-3-7-24-17(14)22)34-20(33)27-18-16(28-29-30(18)2)15-6-5-12(10-25-15)26-19(32)21(23)8-13(31)9-21/h3-7,10-11,13,31H,8-9H2,1-2H3,(H,26,32)(H,27,33)/t11-,13?,21?/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-fluoro-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-fluoro-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 489.90 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 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-fluoro-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).