N-[2-[5-cyclopropyl-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide

C21H17F3N6O — CID 135296649

IUPACN-[2-[5-cyclopropyl-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1ncnc1C(=O)Nc1cc2[nH]c(-c3cc(C4CC4)ccc3C(F)(F)F)cc2cn1
InChIInChI=1S/C21H17F3N6O/c1-30-19(26-10-27-30)20(31)29-18-8-16-13(9-25-18)7-17(28-16)14-6-12(11-2-3-11)4-5-15(14)21(22,23)24/h4-11,28H,2-3H2,1H3,(H,25,29,31)
InChIKeyXPVPNMQKNGGRFT-UHFFFAOYSA-N
MW426.40 g/mol
LogP4.51
Rot. Bonds4

About N-[2-[5-cyclopropyl-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide

N-[2-[5-cyclopropyl-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 135296649) has the molecular formula C21H17F3N6O and a molecular weight of 426.40 g/mol. Its IUPAC name is N-[2-[5-cyclopropyl-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[5-cyclopropyl-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
PubChem CID135296649
Molecular FormulaC21H17F3N6O
Molecular Weight426.40 g/mol
Exact Mass426.14
IUPAC NameN-[2-[5-cyclopropyl-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1ncnc1C(=O)Nc1cc2[nH]c(-c3cc(C4CC4)ccc3C(F)(F)F)cc2cn1
InChIInChI=1S/C21H17F3N6O/c1-30-19(26-10-27-30)20(31)29-18-8-16-13(9-25-18)7-17(28-16)14-6-12(11-2-3-11)4-5-15(14)21(22,23)24/h4-11,28H,2-3H2,1H3,(H,25,29,31)
InChIKeyXPVPNMQKNGGRFT-UHFFFAOYSA-N
XLogP4.51
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-cyclopropyl-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[2-[5-cyclopropyl-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide (CID 135296649) is N-[2-[5-cyclopropyl-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[2-[5-cyclopropyl-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[2-[5-cyclopropyl-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide is Cn1ncnc1C(=O)Nc1cc2[nH]c(-c3cc(C4CC4)ccc3C(F)(F)F)cc2cn1.
What is the InChIKey of N-[2-[5-cyclopropyl-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is XPVPNMQKNGGRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O/c1-30-19(26-10-27-30)20(31)29-18-8-16-13(9-25-18)7-17(28-16)14-6-12(11-2-3-11)4-5-15(14)21(22,23)24/h4-11,28H,2-3H2,1H3,(H,25,29,31).
What are the key properties of N-[2-[5-cyclopropyl-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
N-[2-[5-cyclopropyl-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 426.40 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-cyclopropyl-2-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135296649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).