cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[2-(3-cyclopropyl-5-methyl-1,2,4-triazol-1-yl)ethyl]-2-phenylcyclopropane-1-carboxamide

C24H24N6O — CID 57388568

IUPACcis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[2-(3-cyclopropyl-5-methyl-1,2,4-triazol-1-yl)ethyl]-2-phenylcyclopropane-1-carboxamide
SMILESCc1nc(C2CC2)nn1CC[C@@]1(c2ccccc2)C[C@H]1C(=O)Nc1ccc(C#N)cn1
InChIInChI=1S/C24H24N6O/c1-16-27-22(18-8-9-18)29-30(16)12-11-24(19-5-3-2-4-6-19)13-20(24)23(31)28-21-10-7-17(14-25)15-26-21/h2-7,10,15,18,20H,8-9,11-13H2,1H3,(H,26,28,31)/t20-,24-/m0/s1
InChIKeyNRIYJNFISVURCT-RDPSFJRHSA-N
MW412.50 g/mol
LogP3.72
Rot. Bonds7

About cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[2-(3-cyclopropyl-5-methyl-1,2,4-triazol-1-yl)ethyl]-2-phenylcyclopropane-1-carboxamide

cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[2-(3-cyclopropyl-5-methyl-1,2,4-triazol-1-yl)ethyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 57388568) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[2-(3-cyclopropyl-5-methyl-1,2,4-triazol-1-yl)ethyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[2-(3-cyclopropyl-5-methyl-1,2,4-triazol-1-yl)ethyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID57388568
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Namecis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[2-(3-cyclopropyl-5-methyl-1,2,4-triazol-1-yl)ethyl]-2-phenylcyclopropane-1-carboxamide
SMILESCc1nc(C2CC2)nn1CC[C@@]1(c2ccccc2)C[C@H]1C(=O)Nc1ccc(C#N)cn1
InChIInChI=1S/C24H24N6O/c1-16-27-22(18-8-9-18)29-30(16)12-11-24(19-5-3-2-4-6-19)13-20(24)23(31)28-21-10-7-17(14-25)15-26-21/h2-7,10,15,18,20H,8-9,11-13H2,1H3,(H,26,28,31)/t20-,24-/m0/s1
InChIKeyNRIYJNFISVURCT-RDPSFJRHSA-N
XLogP3.72
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[2-(3-cyclopropyl-5-methyl-1,2,4-triazol-1-yl)ethyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[2-(3-cyclopropyl-5-methyl-1,2,4-triazol-1-yl)ethyl]-2-phenylcyclopropane-1-carboxamide (CID 57388568) is cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[2-(3-cyclopropyl-5-methyl-1,2,4-triazol-1-yl)ethyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[2-(3-cyclopropyl-5-methyl-1,2,4-triazol-1-yl)ethyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[2-(3-cyclopropyl-5-methyl-1,2,4-triazol-1-yl)ethyl]-2-phenylcyclopropane-1-carboxamide is Cc1nc(C2CC2)nn1CC[C@@]1(c2ccccc2)C[C@H]1C(=O)Nc1ccc(C#N)cn1.
What is the InChIKey of cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[2-(3-cyclopropyl-5-methyl-1,2,4-triazol-1-yl)ethyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is NRIYJNFISVURCT-RDPSFJRHSA-N. The full InChI is InChI=1S/C24H24N6O/c1-16-27-22(18-8-9-18)29-30(16)12-11-24(19-5-3-2-4-6-19)13-20(24)23(31)28-21-10-7-17(14-25)15-26-21/h2-7,10,15,18,20H,8-9,11-13H2,1H3,(H,26,28,31)/t20-,24-/m0/s1.
What are the key properties of cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[2-(3-cyclopropyl-5-methyl-1,2,4-triazol-1-yl)ethyl]-2-phenylcyclopropane-1-carboxamide?
cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[2-(3-cyclopropyl-5-methyl-1,2,4-triazol-1-yl)ethyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 412.50 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[2-(3-cyclopropyl-5-methyl-1,2,4-triazol-1-yl)ethyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 57388568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).