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

C31H40ClF2N7O2 — CID 167265578

IUPAC1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2S)-2-(difluoromethyl)-2-methyl-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(C)C(F)F)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1
InChIInChI=1S/C31H40ClF2N7O2/c1-5-25(42)38-10-6-22(7-11-38)41-20(3)26(27-23-17-35-36-24(23)16-19(2)28(27)32)29(37-41)40-13-12-39(18-31(40,4)30(33)34)21-8-14-43-15-9-21/h5,16-17,21-22,30H,1,6-15,18H2,2-4H3,(H,35,36)/t31-/m0/s1
InChIKeyDEAUPAHKPSEKRQ-HKBQPEDESA-N
MW616.16 g/mol
LogP5.37
Rot. Bonds6

About 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2S)-2-(difluoromethyl)-2-methyl-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-methyl-4-(oxan-4-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 167265578) has the molecular formula C31H40ClF2N7O2 and a molecular weight of 616.16 g/mol. Its IUPAC name is 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2S)-2-(difluoromethyl)-2-methyl-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-methyl-4-(oxan-4-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID167265578
Molecular FormulaC31H40ClF2N7O2
Molecular Weight616.16 g/mol
Exact Mass615.29
IUPAC Name1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2S)-2-(difluoromethyl)-2-methyl-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(C)C(F)F)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1
InChIInChI=1S/C31H40ClF2N7O2/c1-5-25(42)38-10-6-22(7-11-38)41-20(3)26(27-23-17-35-36-24(23)16-19(2)28(27)32)29(37-41)40-13-12-39(18-31(40,4)30(33)34)21-8-14-43-15-9-21/h5,16-17,21-22,30H,1,6-15,18H2,2-4H3,(H,35,36)/t31-/m0/s1
InChIKeyDEAUPAHKPSEKRQ-HKBQPEDESA-N
XLogP5.37
TPSA82.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.16
LogP ≤ 55.37
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-methyl-4-(oxan-4-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one with MolForge

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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-methyl-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-methyl-4-(oxan-4-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 167265578) is 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2S)-2-(difluoromethyl)-2-methyl-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-methyl-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-methyl-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(C)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-methyl-4-(oxan-4-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is DEAUPAHKPSEKRQ-HKBQPEDESA-N. The full InChI is InChI=1S/C31H40ClF2N7O2/c1-5-25(42)38-10-6-22(7-11-38)41-20(3)26(27-23-17-35-36-24(23)16-19(2)28(27)32)29(37-41)40-13-12-39(18-31(40,4)30(33)34)21-8-14-43-15-9-21/h5,16-17,21-22,30H,1,6-15,18H2,2-4H3,(H,35,36)/t31-/m0/s1.
What are the key properties of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2S)-2-(difluoromethyl)-2-methyl-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-methyl-4-(oxan-4-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 616.16 g/mol, XLogP of 5.37, 6 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-methyl-4-(oxan-4-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167265578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).