[4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2R,4S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone

C30H34ClF3N4O — CID 70692198

IUPAC[4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2R,4S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone
SMILESCc1cc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C30H34ClF3N4O/c1-18-13-28(38(35-18)21-6-8-26(33)25(31)15-21)19-9-11-37(12-10-19)29(39)24-17-30(2,36(3)4)16-23(24)22-7-5-20(32)14-27(22)34/h5-8,13-15,19,23-24H,9-12,16-17H2,1-4H3/t23-,24+,30-/m0/s1
InChIKeyFBDZRCHYMODSJZ-BBANNHEPSA-N
MW559.08 g/mol
LogP6.47
Rot. Bonds5

About [4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2R,4S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone

[4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2R,4S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone (PubChem CID 70692198) has the molecular formula C30H34ClF3N4O and a molecular weight of 559.08 g/mol. Its IUPAC name is [4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2R,4S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone.

Molecular Properties

Compound Name[4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2R,4S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone
PubChem CID70692198
Molecular FormulaC30H34ClF3N4O
Molecular Weight559.08 g/mol
Exact Mass558.24
IUPAC Name[4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2R,4S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone
SMILESCc1cc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C30H34ClF3N4O/c1-18-13-28(38(35-18)21-6-8-26(33)25(31)15-21)19-9-11-37(12-10-19)29(39)24-17-30(2,36(3)4)16-23(24)22-7-5-20(32)14-27(22)34/h5-8,13-15,19,23-24H,9-12,16-17H2,1-4H3/t23-,24+,30-/m0/s1
InChIKeyFBDZRCHYMODSJZ-BBANNHEPSA-N
XLogP6.47
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.08
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2R,4S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2R,4S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone?
The IUPAC name of [4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2R,4S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone (CID 70692198) is [4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2R,4S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone.
What is the SMILES notation for [4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2R,4S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone?
The canonical SMILES for [4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2R,4S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone is Cc1cc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of [4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2R,4S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone?
The InChIKey is FBDZRCHYMODSJZ-BBANNHEPSA-N. The full InChI is InChI=1S/C30H34ClF3N4O/c1-18-13-28(38(35-18)21-6-8-26(33)25(31)15-21)19-9-11-37(12-10-19)29(39)24-17-30(2,36(3)4)16-23(24)22-7-5-20(32)14-27(22)34/h5-8,13-15,19,23-24H,9-12,16-17H2,1-4H3/t23-,24+,30-/m0/s1.
What are the key properties of [4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2R,4S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone?
[4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2R,4S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone has a molecular weight of 559.08 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2R,4S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone is sourced from PubChem (CID 70692198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).