1-[(5-cyclobutyl-1H-pyrazol-4-yl)sulfanyl]-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide

C25H31Cl2FN4OS — CID 170578483

IUPAC1-[(5-cyclobutyl-1H-pyrazol-4-yl)sulfanyl]-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide
SMILESCC1(C(NC(=O)C2CCN(Sc3cn[nH]c3C3CCC3)C2)c2c(F)ccc(Cl)c2Cl)CCCC1
InChIInChI=1S/C25H31Cl2FN4OS/c1-25(10-2-3-11-25)23(20-18(28)8-7-17(26)21(20)27)30-24(33)16-9-12-32(14-16)34-19-13-29-31-22(19)15-5-4-6-15/h7-8,13,15-16,23H,2-6,9-12,14H2,1H3,(H,29,31)(H,30,33)
InChIKeyVAVRJCNSSGEMTN-UHFFFAOYSA-N
MW525.52 g/mol
LogP6.89
Rot. Bonds7

About 1-[(5-cyclobutyl-1H-pyrazol-4-yl)sulfanyl]-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide

1-[(5-cyclobutyl-1H-pyrazol-4-yl)sulfanyl]-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 170578483) has the molecular formula C25H31Cl2FN4OS and a molecular weight of 525.52 g/mol. Its IUPAC name is 1-[(5-cyclobutyl-1H-pyrazol-4-yl)sulfanyl]-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(5-cyclobutyl-1H-pyrazol-4-yl)sulfanyl]-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide
PubChem CID170578483
Molecular FormulaC25H31Cl2FN4OS
Molecular Weight525.52 g/mol
Exact Mass524.16
IUPAC Name1-[(5-cyclobutyl-1H-pyrazol-4-yl)sulfanyl]-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide
SMILESCC1(C(NC(=O)C2CCN(Sc3cn[nH]c3C3CCC3)C2)c2c(F)ccc(Cl)c2Cl)CCCC1
InChIInChI=1S/C25H31Cl2FN4OS/c1-25(10-2-3-11-25)23(20-18(28)8-7-17(26)21(20)27)30-24(33)16-9-12-32(14-16)34-19-13-29-31-22(19)15-5-4-6-15/h7-8,13,15-16,23H,2-6,9-12,14H2,1H3,(H,29,31)(H,30,33)
InChIKeyVAVRJCNSSGEMTN-UHFFFAOYSA-N
XLogP6.89
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.52
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyclobutyl-1H-pyrazol-4-yl)sulfanyl]-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-[(5-cyclobutyl-1H-pyrazol-4-yl)sulfanyl]-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide (CID 170578483) is 1-[(5-cyclobutyl-1H-pyrazol-4-yl)sulfanyl]-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(5-cyclobutyl-1H-pyrazol-4-yl)sulfanyl]-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(5-cyclobutyl-1H-pyrazol-4-yl)sulfanyl]-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide is CC1(C(NC(=O)C2CCN(Sc3cn[nH]c3C3CCC3)C2)c2c(F)ccc(Cl)c2Cl)CCCC1.
What is the InChIKey of 1-[(5-cyclobutyl-1H-pyrazol-4-yl)sulfanyl]-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is VAVRJCNSSGEMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2FN4OS/c1-25(10-2-3-11-25)23(20-18(28)8-7-17(26)21(20)27)30-24(33)16-9-12-32(14-16)34-19-13-29-31-22(19)15-5-4-6-15/h7-8,13,15-16,23H,2-6,9-12,14H2,1H3,(H,29,31)(H,30,33).
What are the key properties of 1-[(5-cyclobutyl-1H-pyrazol-4-yl)sulfanyl]-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide?
1-[(5-cyclobutyl-1H-pyrazol-4-yl)sulfanyl]-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 525.52 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyclobutyl-1H-pyrazol-4-yl)sulfanyl]-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 170578483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).