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

C34H36ClFN8O — CID 166026459

IUPAC1-[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
SMILESC=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(cnn5CCN5CC[C@H](F)C5)c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIInChI=1S/C34H36ClFN8O/c1-4-29(45)42-18-34(19-42)13-25(14-34)44-21(3)30(31-26-16-37-39-27(26)11-20(2)32(31)35)33(40-44)22-5-6-28-23(12-22)15-38-43(28)10-9-41-8-7-24(36)17-41/h4-6,11-12,15-16,24-25H,1,7-10,13-14,17-19H2,2-3H3,(H,37,39)/t24-/m0/s1
InChIKeyKRRKMFMVUAVVPX-DEOSSOPVSA-N
MW627.17 g/mol
LogP6.11
Rot. Bonds7

About 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

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 (PubChem CID 166026459) has the molecular formula C34H36ClFN8O and a molecular weight of 627.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID166026459
Molecular FormulaC34H36ClFN8O
Molecular Weight627.17 g/mol
Exact Mass626.27
IUPAC Name1-[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
SMILESC=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(cnn5CCN5CC[C@H](F)C5)c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIInChI=1S/C34H36ClFN8O/c1-4-29(45)42-18-34(19-42)13-25(14-34)44-21(3)30(31-26-16-37-39-27(26)11-20(2)32(31)35)33(40-44)22-5-6-28-23(12-22)15-38-43(28)10-9-41-8-7-24(36)17-41/h4-6,11-12,15-16,24-25H,1,7-10,13-14,17-19H2,2-3H3,(H,37,39)/t24-/m0/s1
InChIKeyKRRKMFMVUAVVPX-DEOSSOPVSA-N
XLogP6.11
TPSA87.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.17
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
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
US11702409, Example 3a
CID 156792260

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(cnn5CCN5CC[C@H](F)C5)c4)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-[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?
The InChIKey is KRRKMFMVUAVVPX-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H36ClFN8O/c1-4-29(45)42-18-34(19-42)13-25(14-34)44-21(3)30(31-26-16-37-39-27(26)11-20(2)32(31)35)33(40-44)22-5-6-28-23(12-22)15-38-43(28)10-9-41-8-7-24(36)17-41/h4-6,11-12,15-16,24-25H,1,7-10,13-14,17-19H2,2-3H3,(H,37,39)/t24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 627.17 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166026459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).