1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2S)-2-(difluoromethyl)-2-ethyl-4-(oxan-4-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

C32H42ClF2N7O2 — CID 167265061

IUPAC1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2S)-2-(difluoromethyl)-2-ethyl-4-(oxan-4-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2nc(N3CCN(C4CCOCC4)C[C@@]3(CC)C(F)F)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1
InChIInChI=1S/C32H42ClF2N7O2/c1-5-26(43)39-11-7-23(8-12-39)42-21(4)27(28-24-18-36-37-25(24)17-20(3)29(28)33)30(38-42)41-14-13-40(22-9-15-44-16-10-22)19-32(41,6-2)31(34)35/h5,17-18,22-23,31H,1,6-16,19H2,2-4H3,(H,36,37)/t32-/m0/s1
InChIKeyLARLVGRYUJGVPS-YTTGMZPUSA-N
MW630.18 g/mol
LogP5.76
Rot. Bonds7

About 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2S)-2-(difluoromethyl)-2-ethyl-4-(oxan-4-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2S)-2-(difluoromethyl)-2-ethyl-4-(oxan-4-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 167265061) has the molecular formula C32H42ClF2N7O2 and a molecular weight of 630.18 g/mol. Its IUPAC name is 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2S)-2-(difluoromethyl)-2-ethyl-4-(oxan-4-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2S)-2-(difluoromethyl)-2-ethyl-4-(oxan-4-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID167265061
Molecular FormulaC32H42ClF2N7O2
Molecular Weight630.18 g/mol
Exact Mass629.31
IUPAC Name1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2S)-2-(difluoromethyl)-2-ethyl-4-(oxan-4-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2nc(N3CCN(C4CCOCC4)C[C@@]3(CC)C(F)F)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1
InChIInChI=1S/C32H42ClF2N7O2/c1-5-26(43)39-11-7-23(8-12-39)42-21(4)27(28-24-18-36-37-25(24)17-20(3)29(28)33)30(38-42)41-14-13-40(22-9-15-44-16-10-22)19-32(41,6-2)31(34)35/h5,17-18,22-23,31H,1,6-16,19H2,2-4H3,(H,36,37)/t32-/m0/s1
InChIKeyLARLVGRYUJGVPS-YTTGMZPUSA-N
XLogP5.76
TPSA82.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.18
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2S)-2-(difluoromethyl)-2-ethyl-4-(oxan-4-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2S)-2-(difluoromethyl)-2-ethyl-4-(oxan-4-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2S)-2-(difluoromethyl)-2-ethyl-4-(oxan-4-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 167265061) is 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2S)-2-(difluoromethyl)-2-ethyl-4-(oxan-4-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2S)-2-(difluoromethyl)-2-ethyl-4-(oxan-4-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2S)-2-(difluoromethyl)-2-ethyl-4-(oxan-4-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(N3CCN(C4CCOCC4)C[C@@]3(CC)C(F)F)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1.
What is the InChIKey of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2S)-2-(difluoromethyl)-2-ethyl-4-(oxan-4-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is LARLVGRYUJGVPS-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H42ClF2N7O2/c1-5-26(43)39-11-7-23(8-12-39)42-21(4)27(28-24-18-36-37-25(24)17-20(3)29(28)33)30(38-42)41-14-13-40(22-9-15-44-16-10-22)19-32(41,6-2)31(34)35/h5,17-18,22-23,31H,1,6-16,19H2,2-4H3,(H,36,37)/t32-/m0/s1.
What are the key properties of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2S)-2-(difluoromethyl)-2-ethyl-4-(oxan-4-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2S)-2-(difluoromethyl)-2-ethyl-4-(oxan-4-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 630.18 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2S)-2-(difluoromethyl)-2-ethyl-4-(oxan-4-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167265061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).