N-[5-(3,3-difluorocyclobutyl)-2-methyl-4-(1-methylpiperidin-4-yl)pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide

C19H26F4N4O — CID 172633799

IUPACN-[5-(3,3-difluorocyclobutyl)-2-methyl-4-(1-methylpiperidin-4-yl)pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCN1CCC(c2c(C3CC(F)(F)C3)nn(C)c2NC(=O)C2CC(F)(F)C2)CC1
InChIInChI=1S/C19H26F4N4O/c1-26-5-3-11(4-6-26)14-15(12-7-18(20,21)8-12)25-27(2)16(14)24-17(28)13-9-19(22,23)10-13/h11-13H,3-10H2,1-2H3,(H,24,28)
InChIKeyXZVQCBZBKMGPTK-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.73
Rot. Bonds4

About N-[5-(3,3-difluorocyclobutyl)-2-methyl-4-(1-methylpiperidin-4-yl)pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide

N-[5-(3,3-difluorocyclobutyl)-2-methyl-4-(1-methylpiperidin-4-yl)pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 172633799) has the molecular formula C19H26F4N4O and a molecular weight of 402.44 g/mol. Its IUPAC name is N-[5-(3,3-difluorocyclobutyl)-2-methyl-4-(1-methylpiperidin-4-yl)pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[5-(3,3-difluorocyclobutyl)-2-methyl-4-(1-methylpiperidin-4-yl)pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide
PubChem CID172633799
Molecular FormulaC19H26F4N4O
Molecular Weight402.44 g/mol
Exact Mass402.20
IUPAC NameN-[5-(3,3-difluorocyclobutyl)-2-methyl-4-(1-methylpiperidin-4-yl)pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCN1CCC(c2c(C3CC(F)(F)C3)nn(C)c2NC(=O)C2CC(F)(F)C2)CC1
InChIInChI=1S/C19H26F4N4O/c1-26-5-3-11(4-6-26)14-15(12-7-18(20,21)8-12)25-27(2)16(14)24-17(28)13-9-19(22,23)10-13/h11-13H,3-10H2,1-2H3,(H,24,28)
InChIKeyXZVQCBZBKMGPTK-UHFFFAOYSA-N
XLogP3.73
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,3-difluorocyclobutyl)-2-methyl-4-(1-methylpiperidin-4-yl)pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide?
The IUPAC name of N-[5-(3,3-difluorocyclobutyl)-2-methyl-4-(1-methylpiperidin-4-yl)pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide (CID 172633799) is N-[5-(3,3-difluorocyclobutyl)-2-methyl-4-(1-methylpiperidin-4-yl)pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide.
What is the SMILES notation for N-[5-(3,3-difluorocyclobutyl)-2-methyl-4-(1-methylpiperidin-4-yl)pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide?
The canonical SMILES for N-[5-(3,3-difluorocyclobutyl)-2-methyl-4-(1-methylpiperidin-4-yl)pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide is CN1CCC(c2c(C3CC(F)(F)C3)nn(C)c2NC(=O)C2CC(F)(F)C2)CC1.
What is the InChIKey of N-[5-(3,3-difluorocyclobutyl)-2-methyl-4-(1-methylpiperidin-4-yl)pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide?
The InChIKey is XZVQCBZBKMGPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F4N4O/c1-26-5-3-11(4-6-26)14-15(12-7-18(20,21)8-12)25-27(2)16(14)24-17(28)13-9-19(22,23)10-13/h11-13H,3-10H2,1-2H3,(H,24,28).
What are the key properties of N-[5-(3,3-difluorocyclobutyl)-2-methyl-4-(1-methylpiperidin-4-yl)pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide?
N-[5-(3,3-difluorocyclobutyl)-2-methyl-4-(1-methylpiperidin-4-yl)pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 402.44 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,3-difluorocyclobutyl)-2-methyl-4-(1-methylpiperidin-4-yl)pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 172633799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).