(1S)-N-[5-(5-chlorothiophen-2-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide

C16H16ClF2N3OS — CID 169169714

IUPAC(1S)-N-[5-(5-chlorothiophen-2-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCn1nc(NC(=O)[C@@H]2CC2(F)F)c(C2CCC2)c1-c1ccc(Cl)s1
InChIInChI=1S/C16H16ClF2N3OS/c1-22-13(10-5-6-11(17)24-10)12(8-3-2-4-8)14(21-22)20-15(23)9-7-16(9,18)19/h5-6,8-9H,2-4,7H2,1H3,(H,20,21,23)/t9-/m0/s1
InChIKeyXDNOWCUHYXFMSZ-VIFPVBQESA-N
MW371.84 g/mol
LogP4.66
Rot. Bonds4

About (1S)-N-[5-(5-chlorothiophen-2-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide

(1S)-N-[5-(5-chlorothiophen-2-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 169169714) has the molecular formula C16H16ClF2N3OS and a molecular weight of 371.84 g/mol. Its IUPAC name is (1S)-N-[5-(5-chlorothiophen-2-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[5-(5-chlorothiophen-2-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID169169714
Molecular FormulaC16H16ClF2N3OS
Molecular Weight371.84 g/mol
Exact Mass371.07
IUPAC Name(1S)-N-[5-(5-chlorothiophen-2-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCn1nc(NC(=O)[C@@H]2CC2(F)F)c(C2CCC2)c1-c1ccc(Cl)s1
InChIInChI=1S/C16H16ClF2N3OS/c1-22-13(10-5-6-11(17)24-10)12(8-3-2-4-8)14(21-22)20-15(23)9-7-16(9,18)19/h5-6,8-9H,2-4,7H2,1H3,(H,20,21,23)/t9-/m0/s1
InChIKeyXDNOWCUHYXFMSZ-VIFPVBQESA-N
XLogP4.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[5-(5-chlorothiophen-2-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-[5-(5-chlorothiophen-2-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 169169714) is (1S)-N-[5-(5-chlorothiophen-2-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-[5-(5-chlorothiophen-2-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-[5-(5-chlorothiophen-2-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide is Cn1nc(NC(=O)[C@@H]2CC2(F)F)c(C2CCC2)c1-c1ccc(Cl)s1.
What is the InChIKey of (1S)-N-[5-(5-chlorothiophen-2-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is XDNOWCUHYXFMSZ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16ClF2N3OS/c1-22-13(10-5-6-11(17)24-10)12(8-3-2-4-8)14(21-22)20-15(23)9-7-16(9,18)19/h5-6,8-9H,2-4,7H2,1H3,(H,20,21,23)/t9-/m0/s1.
What are the key properties of (1S)-N-[5-(5-chlorothiophen-2-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide?
(1S)-N-[5-(5-chlorothiophen-2-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 371.84 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[5-(5-chlorothiophen-2-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 169169714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).