N-[(1-aminocyclobutyl)methyl]-1-(2,2-difluoroethyl)pyrrole-2-carboxamide

C12H17F2N3O — CID 103352552

IUPACN-[(1-aminocyclobutyl)methyl]-1-(2,2-difluoroethyl)pyrrole-2-carboxamide
SMILESNC1(CNC(=O)c2cccn2CC(F)F)CCC1
InChIInChI=1S/C12H17F2N3O/c13-10(14)7-17-6-1-3-9(17)11(18)16-8-12(15)4-2-5-12/h1,3,6,10H,2,4-5,7-8,15H2,(H,16,18)
InChIKeyFFHCOGFJBFFTCQ-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.36
Rot. Bonds5

About N-[(1-aminocyclobutyl)methyl]-1-(2,2-difluoroethyl)pyrrole-2-carboxamide

N-[(1-aminocyclobutyl)methyl]-1-(2,2-difluoroethyl)pyrrole-2-carboxamide (PubChem CID 103352552) has the molecular formula C12H17F2N3O and a molecular weight of 257.28 g/mol. Its IUPAC name is N-[(1-aminocyclobutyl)methyl]-1-(2,2-difluoroethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1-aminocyclobutyl)methyl]-1-(2,2-difluoroethyl)pyrrole-2-carboxamide
PubChem CID103352552
Molecular FormulaC12H17F2N3O
Molecular Weight257.28 g/mol
Exact Mass257.13
IUPAC NameN-[(1-aminocyclobutyl)methyl]-1-(2,2-difluoroethyl)pyrrole-2-carboxamide
SMILESNC1(CNC(=O)c2cccn2CC(F)F)CCC1
InChIInChI=1S/C12H17F2N3O/c13-10(14)7-17-6-1-3-9(17)11(18)16-8-12(15)4-2-5-12/h1,3,6,10H,2,4-5,7-8,15H2,(H,16,18)
InChIKeyFFHCOGFJBFFTCQ-UHFFFAOYSA-N
XLogP1.36
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2-difluoroethyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]pyrrole-2-carboxamide
CID 114757252
1-(2,2-difluoroethyl)-N-(2-hydroxy-2-methylpropyl)pyrrole-2-carboxamide
CID 114609622
methyl 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]acetate
CID 114610698
1-(2,2-difluoroethyl)-N-(3-ethyl-2-hydroxypentyl)pyrrole-2-carboxamide
CID 106287896
1-(2,2-difluoroethyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyrrole-2-carboxamide
CID 107846949
3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-2-methylpropanoic acid
CID 114608790
2-[[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]methyl]-3-methylbutanoic acid
CID 114608914
1-(2,2-difluoroethyl)-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrrole-2-carboxamide
CID 107486961
1-(2,2-difluoroethyl)-N-[(3S)-piperidin-3-yl]pyrrole-2-carboxamide
CID 104982418
1-(2,2-difluoroethyl)-N-(4-hydroxybutan-2-yl)pyrrole-2-carboxamide
CID 114609754
1-(2,2-difluoroethyl)-N-[4-(hydroxymethyl)phenyl]pyrrole-2-carboxamide
CID 114609610
(2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 104939949

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocyclobutyl)methyl]-1-(2,2-difluoroethyl)pyrrole-2-carboxamide?
The IUPAC name of N-[(1-aminocyclobutyl)methyl]-1-(2,2-difluoroethyl)pyrrole-2-carboxamide (CID 103352552) is N-[(1-aminocyclobutyl)methyl]-1-(2,2-difluoroethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1-aminocyclobutyl)methyl]-1-(2,2-difluoroethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-[(1-aminocyclobutyl)methyl]-1-(2,2-difluoroethyl)pyrrole-2-carboxamide is NC1(CNC(=O)c2cccn2CC(F)F)CCC1.
What is the InChIKey of N-[(1-aminocyclobutyl)methyl]-1-(2,2-difluoroethyl)pyrrole-2-carboxamide?
The InChIKey is FFHCOGFJBFFTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O/c13-10(14)7-17-6-1-3-9(17)11(18)16-8-12(15)4-2-5-12/h1,3,6,10H,2,4-5,7-8,15H2,(H,16,18).
What are the key properties of N-[(1-aminocyclobutyl)methyl]-1-(2,2-difluoroethyl)pyrrole-2-carboxamide?
N-[(1-aminocyclobutyl)methyl]-1-(2,2-difluoroethyl)pyrrole-2-carboxamide has a molecular weight of 257.28 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocyclobutyl)methyl]-1-(2,2-difluoroethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 103352552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).