[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorospiro[3.3]heptane-6-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C24H24ClF2N7O3 — CID 162377535

IUPAC[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorospiro[3.3]heptane-6-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3CC4(C3)CC(F)(F)C4)cn2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C24H24ClF2N7O3/c1-13(16-4-3-7-28-19(16)25)37-22(36)31-20-18(32-33-34(20)2)17-6-5-15(10-29-17)30-21(35)14-8-23(9-14)11-24(26,27)12-23/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H,30,35)(H,31,36)/t13-/m1/s1
InChIKeyHJDJRCJABNPFMN-CYBMUJFWSA-N
MW531.95 g/mol
LogP5.00
Rot. Bonds6

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorospiro[3.3]heptane-6-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorospiro[3.3]heptane-6-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377535) has the molecular formula C24H24ClF2N7O3 and a molecular weight of 531.95 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorospiro[3.3]heptane-6-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorospiro[3.3]heptane-6-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID162377535
Molecular FormulaC24H24ClF2N7O3
Molecular Weight531.95 g/mol
Exact Mass531.16
IUPAC Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorospiro[3.3]heptane-6-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3CC4(C3)CC(F)(F)C4)cn2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C24H24ClF2N7O3/c1-13(16-4-3-7-28-19(16)25)37-22(36)31-20-18(32-33-34(20)2)17-6-5-15(10-29-17)30-21(35)14-8-23(9-14)11-24(26,27)12-23/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H,30,35)(H,31,36)/t13-/m1/s1
InChIKeyHJDJRCJABNPFMN-CYBMUJFWSA-N
XLogP5.00
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.95
LogP ≤ 55.00
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-difluorospiro[3.3]heptane-6-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorospiro[3.3]heptane-6-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377535) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorospiro[3.3]heptane-6-carbonyl)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-difluorospiro[3.3]heptane-6-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorospiro[3.3]heptane-6-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3CC4(C3)CC(F)(F)C4)cn2)nnn1C)c1cccnc1Cl.
What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorospiro[3.3]heptane-6-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is HJDJRCJABNPFMN-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H24ClF2N7O3/c1-13(16-4-3-7-28-19(16)25)37-22(36)31-20-18(32-33-34(20)2)17-6-5-15(10-29-17)30-21(35)14-8-23(9-14)11-24(26,27)12-23/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H,30,35)(H,31,36)/t13-/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorospiro[3.3]heptane-6-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorospiro[3.3]heptane-6-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 531.95 g/mol, XLogP of 5.00, 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-difluorospiro[3.3]heptane-6-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).