[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(4-cyanopent-4-enoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C22H21ClN8O3 — CID 167301985

IUPAC[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(4-cyanopent-4-enoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC=C(C#N)CCC(=O)Nc1ccc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2Cl)nc1
InChIInChI=1S/C22H21ClN8O3/c1-13(11-24)6-9-18(32)27-15-7-8-17(26-12-15)19-21(31(3)30-29-19)28-22(33)34-14(2)16-5-4-10-25-20(16)23/h4-5,7-8,10,12,14H,1,6,9H2,2-3H3,(H,27,32)(H,28,33)/t14-/m1/s1
InChIKeyBTSNCXHYMZOEKB-CQSZACIVSA-N
MW480.92 g/mol
LogP4.03
Rot. Bonds8

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(4-cyanopent-4-enoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(4-cyanopent-4-enoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 167301985) has the molecular formula C22H21ClN8O3 and a molecular weight of 480.92 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(4-cyanopent-4-enoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(4-cyanopent-4-enoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID167301985
Molecular FormulaC22H21ClN8O3
Molecular Weight480.92 g/mol
Exact Mass480.14
IUPAC Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(4-cyanopent-4-enoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC=C(C#N)CCC(=O)Nc1ccc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2Cl)nc1
InChIInChI=1S/C22H21ClN8O3/c1-13(11-24)6-9-18(32)27-15-7-8-17(26-12-15)19-21(31(3)30-29-19)28-22(33)34-14(2)16-5-4-10-25-20(16)23/h4-5,7-8,10,12,14H,1,6,9H2,2-3H3,(H,27,32)(H,28,33)/t14-/m1/s1
InChIKeyBTSNCXHYMZOEKB-CQSZACIVSA-N
XLogP4.03
TPSA147.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.92
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
CID 162377937
1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(2-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377801
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1,3-dicyano-2,2-dimethylcyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377980
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(6-cyanopyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377530
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-cyanobicyclo[1.1.1]pentane-1-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377986
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377710
1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-(1,3-dioxolane-2-carbonylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162378006
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2-chloropyridine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377922
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(1-pyridin-3-ylcyclopropanecarbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate
CID 162377959
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(fluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377536
6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid
CID 174227827
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
CID 162378011

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(4-cyanopent-4-enoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(4-cyanopent-4-enoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 167301985) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(4-cyanopent-4-enoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(4-cyanopent-4-enoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(4-cyanopent-4-enoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C=C(C#N)CCC(=O)Nc1ccc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2Cl)nc1.
What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(4-cyanopent-4-enoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is BTSNCXHYMZOEKB-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21ClN8O3/c1-13(11-24)6-9-18(32)27-15-7-8-17(26-12-15)19-21(31(3)30-29-19)28-22(33)34-14(2)16-5-4-10-25-20(16)23/h4-5,7-8,10,12,14H,1,6,9H2,2-3H3,(H,27,32)(H,28,33)/t14-/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(4-cyanopent-4-enoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(4-cyanopent-4-enoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 480.92 g/mol, XLogP of 4.03, 8 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-(4-cyanopent-4-enoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 167301985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).