N-(1-cyanocyclopropyl)-6-[5-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-5-ethylsulfonylpyridine-3-carboxamide

C22H21F2N7O3S — CID 162615179

IUPACN-(1-cyanocyclopropyl)-6-[5-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-5-ethylsulfonylpyridine-3-carboxamide
SMILESCCS(=O)(=O)c1cc(C(=O)NC2(C#N)CC2)cnc1-c1nnc(-c2cc(C(C)(F)F)ccn2)n1C
InChIInChI=1S/C22H21F2N7O3S/c1-4-35(33,34)16-9-13(20(32)28-22(12-25)6-7-22)11-27-17(16)19-30-29-18(31(19)3)15-10-14(5-8-26-15)21(2,23)24/h5,8-11H,4,6-7H2,1-3H3,(H,28,32)
InChIKeyYGBARNKNPVLLST-UHFFFAOYSA-N
MW501.52 g/mol
LogP2.63
Rot. Bonds7

About N-(1-cyanocyclopropyl)-6-[5-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-5-ethylsulfonylpyridine-3-carboxamide

N-(1-cyanocyclopropyl)-6-[5-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-5-ethylsulfonylpyridine-3-carboxamide (PubChem CID 162615179) has the molecular formula C22H21F2N7O3S and a molecular weight of 501.52 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-6-[5-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-5-ethylsulfonylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-6-[5-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-5-ethylsulfonylpyridine-3-carboxamide
PubChem CID162615179
Molecular FormulaC22H21F2N7O3S
Molecular Weight501.52 g/mol
Exact Mass501.14
IUPAC NameN-(1-cyanocyclopropyl)-6-[5-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-5-ethylsulfonylpyridine-3-carboxamide
SMILESCCS(=O)(=O)c1cc(C(=O)NC2(C#N)CC2)cnc1-c1nnc(-c2cc(C(C)(F)F)ccn2)n1C
InChIInChI=1S/C22H21F2N7O3S/c1-4-35(33,34)16-9-13(20(32)28-22(12-25)6-7-22)11-27-17(16)19-30-29-18(31(19)3)15-10-14(5-8-26-15)21(2,23)24/h5,8-11H,4,6-7H2,1-3H3,(H,28,32)
InChIKeyYGBARNKNPVLLST-UHFFFAOYSA-N
XLogP2.63
TPSA143.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-6-[5-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-5-ethylsulfonylpyridine-3-carboxamide?
The IUPAC name of N-(1-cyanocyclopropyl)-6-[5-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-5-ethylsulfonylpyridine-3-carboxamide (CID 162615179) is N-(1-cyanocyclopropyl)-6-[5-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-5-ethylsulfonylpyridine-3-carboxamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-6-[5-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-5-ethylsulfonylpyridine-3-carboxamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-6-[5-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-5-ethylsulfonylpyridine-3-carboxamide is CCS(=O)(=O)c1cc(C(=O)NC2(C#N)CC2)cnc1-c1nnc(-c2cc(C(C)(F)F)ccn2)n1C.
What is the InChIKey of N-(1-cyanocyclopropyl)-6-[5-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-5-ethylsulfonylpyridine-3-carboxamide?
The InChIKey is YGBARNKNPVLLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O3S/c1-4-35(33,34)16-9-13(20(32)28-22(12-25)6-7-22)11-27-17(16)19-30-29-18(31(19)3)15-10-14(5-8-26-15)21(2,23)24/h5,8-11H,4,6-7H2,1-3H3,(H,28,32).
What are the key properties of N-(1-cyanocyclopropyl)-6-[5-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-5-ethylsulfonylpyridine-3-carboxamide?
N-(1-cyanocyclopropyl)-6-[5-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-5-ethylsulfonylpyridine-3-carboxamide has a molecular weight of 501.52 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-6-[5-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-5-ethylsulfonylpyridine-3-carboxamide is sourced from PubChem (CID 162615179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).