1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

C28H30ClN7O — CID 165146623

IUPAC1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CC(n3nc(-c4ccnn4CC4CC4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIInChI=1S/C28H30ClN7O/c1-4-23(37)34-14-28(15-34)10-19(11-28)36-17(3)24(25-20-12-30-32-21(20)9-16(2)26(25)29)27(33-36)22-7-8-31-35(22)13-18-5-6-18/h4,7-9,12,18-19H,1,5-6,10-11,13-15H2,2-3H3,(H,30,32)
InChIKeyRMUCICKJEAOTFT-UHFFFAOYSA-N
MW516.05 g/mol
LogP5.32
Rot. Bonds6

About 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 165146623) has the molecular formula C28H30ClN7O and a molecular weight of 516.05 g/mol. Its IUPAC name is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
PubChem CID165146623
Molecular FormulaC28H30ClN7O
Molecular Weight516.05 g/mol
Exact Mass515.22
IUPAC Name1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CC(n3nc(-c4ccnn4CC4CC4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIInChI=1S/C28H30ClN7O/c1-4-23(37)34-14-28(15-34)10-19(11-28)36-17(3)24(25-20-12-30-32-21(20)9-16(2)26(25)29)27(33-36)22-7-8-31-35(22)13-18-5-6-18/h4,7-9,12,18-19H,1,5-6,10-11,13-15H2,2-3H3,(H,30,32)
InChIKeyRMUCICKJEAOTFT-UHFFFAOYSA-N
XLogP5.32
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.05
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Opnurasib
CID 156501355
1-[6-[4-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(2-methoxyethyl)indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 156501314
US11702409, Example 12a
CID 156792220
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 156792267
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166026459
US11702409, Example 14
CID 166026486
1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]phenyl]azetidin-2-one
CID 166026493
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[1-[2-[(3S)-3-fluoropyrrolidin-1-yl]acetyl]-2,3-dihydroindol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166631937
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-(2-hydroxy-2-methylpropyl)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166628558
US11702409, Example 19a
CID 156792269
US11702409, Example 84a
CID 156501385
US11702409, Example 61a
CID 156501443

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 165146623) is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC(n3nc(-c4ccnn4CC4CC4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1.
What is the InChIKey of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The InChIKey is RMUCICKJEAOTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN7O/c1-4-23(37)34-14-28(15-34)10-19(11-28)36-17(3)24(25-20-12-30-32-21(20)9-16(2)26(25)29)27(33-36)22-7-8-31-35(22)13-18-5-6-18/h4,7-9,12,18-19H,1,5-6,10-11,13-15H2,2-3H3,(H,30,32).
What are the key properties of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 516.05 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 165146623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).