1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2R)-2-(difluoromethyl)-4-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

C29H38ClF2N7O2 — CID 167264985

IUPAC1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2R)-2-(difluoromethyl)-4-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2nc(N3CCN(CCOC)C[C@]3(C)C(F)F)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1
InChIInChI=1S/C29H38ClF2N7O2/c1-6-23(40)37-9-7-20(8-10-37)39-19(3)24(25-21-16-33-34-22(21)15-18(2)26(25)30)27(35-39)38-12-11-36(13-14-41-5)17-29(38,4)28(31)32/h6,15-16,20,28H,1,7-14,17H2,2-5H3,(H,33,34)/t29-/m1/s1
InChIKeyKOZQHCNHGRLEMS-GDLZYMKVSA-N
MW590.12 g/mol
LogP4.84
Rot. Bonds8

About 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2R)-2-(difluoromethyl)-4-(2-methoxyethyl)-2-methylpiperazin-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-[(2R)-2-(difluoromethyl)-4-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 167264985) has the molecular formula C29H38ClF2N7O2 and a molecular weight of 590.12 g/mol. Its IUPAC name is 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2R)-2-(difluoromethyl)-4-(2-methoxyethyl)-2-methylpiperazin-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-[(2R)-2-(difluoromethyl)-4-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID167264985
Molecular FormulaC29H38ClF2N7O2
Molecular Weight590.12 g/mol
Exact Mass589.27
IUPAC Name1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2R)-2-(difluoromethyl)-4-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2nc(N3CCN(CCOC)C[C@]3(C)C(F)F)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1
InChIInChI=1S/C29H38ClF2N7O2/c1-6-23(40)37-9-7-20(8-10-37)39-19(3)24(25-21-16-33-34-22(21)15-18(2)26(25)30)27(35-39)38-12-11-36(13-14-41-5)17-29(38,4)28(31)32/h6,15-16,20,28H,1,7-14,17H2,2-5H3,(H,33,34)/t29-/m1/s1
InChIKeyKOZQHCNHGRLEMS-GDLZYMKVSA-N
XLogP4.84
TPSA82.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.12
LogP ≤ 54.84
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-[(2R)-2-(difluoromethyl)-4-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

CID 156501314
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CID 164520310
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CID 164520367
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CID 164520431
CID 164520431
CID 166990590
CID 166990590
CID 166990665
CID 166990665
CID 166026454
CID 166026454
CID 166542746
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CID 166543125
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CID 166543527
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CID 172164660
CID 172164660

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2R)-2-(difluoromethyl)-4-(2-methoxyethyl)-2-methylpiperazin-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-[(2R)-2-(difluoromethyl)-4-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 167264985) is 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2R)-2-(difluoromethyl)-4-(2-methoxyethyl)-2-methylpiperazin-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-[(2R)-2-(difluoromethyl)-4-(2-methoxyethyl)-2-methylpiperazin-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-[(2R)-2-(difluoromethyl)-4-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(N3CCN(CCOC)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-[(2R)-2-(difluoromethyl)-4-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is KOZQHCNHGRLEMS-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H38ClF2N7O2/c1-6-23(40)37-9-7-20(8-10-37)39-19(3)24(25-21-16-33-34-22(21)15-18(2)26(25)30)27(35-39)38-12-11-36(13-14-41-5)17-29(38,4)28(31)32/h6,15-16,20,28H,1,7-14,17H2,2-5H3,(H,33,34)/t29-/m1/s1.
What are the key properties of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[(2R)-2-(difluoromethyl)-4-(2-methoxyethyl)-2-methylpiperazin-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-[(2R)-2-(difluoromethyl)-4-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 590.12 g/mol, XLogP of 4.84, 8 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-[(2R)-2-(difluoromethyl)-4-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167264985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).