1-(2,2-difluoroethyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxamide

C12H15F2N5O — CID 114609911

IUPAC1-(2,2-difluoroethyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxamide
SMILESCc1nc(CN(C)C(=O)c2cccn2CC(F)F)n[nH]1
InChIInChI=1S/C12H15F2N5O/c1-8-15-11(17-16-8)7-18(2)12(20)9-4-3-5-19(9)6-10(13)14/h3-5,10H,6-7H2,1-2H3,(H,15,16,17)
InChIKeyTUOPKLQHWNSVQJ-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.45
Rot. Bonds5

About 1-(2,2-difluoroethyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxamide

1-(2,2-difluoroethyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxamide (PubChem CID 114609911) has the molecular formula C12H15F2N5O and a molecular weight of 283.28 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxamide
PubChem CID114609911
Molecular FormulaC12H15F2N5O
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name1-(2,2-difluoroethyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxamide
SMILESCc1nc(CN(C)C(=O)c2cccn2CC(F)F)n[nH]1
InChIInChI=1S/C12H15F2N5O/c1-8-15-11(17-16-8)7-18(2)12(20)9-4-3-5-19(9)6-10(13)14/h3-5,10H,6-7H2,1-2H3,(H,15,16,17)
InChIKeyTUOPKLQHWNSVQJ-UHFFFAOYSA-N
XLogP1.45
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxamide?
The IUPAC name of 1-(2,2-difluoroethyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxamide (CID 114609911) is 1-(2,2-difluoroethyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-(2,2-difluoroethyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-(2,2-difluoroethyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxamide is Cc1nc(CN(C)C(=O)c2cccn2CC(F)F)n[nH]1.
What is the InChIKey of 1-(2,2-difluoroethyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxamide?
The InChIKey is TUOPKLQHWNSVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N5O/c1-8-15-11(17-16-8)7-18(2)12(20)9-4-3-5-19(9)6-10(13)14/h3-5,10H,6-7H2,1-2H3,(H,15,16,17).
What are the key properties of 1-(2,2-difluoroethyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxamide?
1-(2,2-difluoroethyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxamide has a molecular weight of 283.28 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 114609911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).