[2-[(S)-(4-chlorophenyl)-fluoromethyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone

C17H17ClF3N3O — CID 67335736

IUPAC[2-[(S)-(4-chlorophenyl)-fluoromethyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone
SMILESCn1cc(C(=O)N2CCCC2[C@@H](F)c2ccc(Cl)cc2)c(C(F)F)n1
InChIInChI=1S/C17H17ClF3N3O/c1-23-9-12(15(22-23)16(20)21)17(25)24-8-2-3-13(24)14(19)10-4-6-11(18)7-5-10/h4-7,9,13-14,16H,2-3,8H2,1H3/t13?,14-/m0/s1
InChIKeyAMDGSLIZCOCHJY-KZUDCZAMSA-N
MW371.79 g/mol
LogP4.33
Rot. Bonds4

About [2-[(S)-(4-chlorophenyl)-fluoromethyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone

[2-[(S)-(4-chlorophenyl)-fluoromethyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone (PubChem CID 67335736) has the molecular formula C17H17ClF3N3O and a molecular weight of 371.79 g/mol. Its IUPAC name is [2-[(S)-(4-chlorophenyl)-fluoromethyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[2-[(S)-(4-chlorophenyl)-fluoromethyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone
PubChem CID67335736
Molecular FormulaC17H17ClF3N3O
Molecular Weight371.79 g/mol
Exact Mass371.10
IUPAC Name[2-[(S)-(4-chlorophenyl)-fluoromethyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone
SMILESCn1cc(C(=O)N2CCCC2[C@@H](F)c2ccc(Cl)cc2)c(C(F)F)n1
InChIInChI=1S/C17H17ClF3N3O/c1-23-9-12(15(22-23)16(20)21)17(25)24-8-2-3-13(24)14(19)10-4-6-11(18)7-5-10/h4-7,9,13-14,16H,2-3,8H2,1H3/t13?,14-/m0/s1
InChIKeyAMDGSLIZCOCHJY-KZUDCZAMSA-N
XLogP4.33
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.79
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(S)-(4-chlorophenyl)-fluoromethyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone?
The IUPAC name of [2-[(S)-(4-chlorophenyl)-fluoromethyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone (CID 67335736) is [2-[(S)-(4-chlorophenyl)-fluoromethyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone.
What is the SMILES notation for [2-[(S)-(4-chlorophenyl)-fluoromethyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone?
The canonical SMILES for [2-[(S)-(4-chlorophenyl)-fluoromethyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone is Cn1cc(C(=O)N2CCCC2[C@@H](F)c2ccc(Cl)cc2)c(C(F)F)n1.
What is the InChIKey of [2-[(S)-(4-chlorophenyl)-fluoromethyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone?
The InChIKey is AMDGSLIZCOCHJY-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H17ClF3N3O/c1-23-9-12(15(22-23)16(20)21)17(25)24-8-2-3-13(24)14(19)10-4-6-11(18)7-5-10/h4-7,9,13-14,16H,2-3,8H2,1H3/t13?,14-/m0/s1.
What are the key properties of [2-[(S)-(4-chlorophenyl)-fluoromethyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone?
[2-[(S)-(4-chlorophenyl)-fluoromethyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone has a molecular weight of 371.79 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(S)-(4-chlorophenyl)-fluoromethyl]pyrrolidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone is sourced from PubChem (CID 67335736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).