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

C35H37ClFN7O2 — CID 166631937

IUPAC1-[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
SMILESC=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(c4)CCN5C(=O)CN4CC[C@H](F)C4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIInChI=1S/C35H37ClFN7O2/c1-4-29(45)42-18-35(19-42)13-25(14-35)44-21(3)31(32-26-15-38-39-27(26)11-20(2)33(32)36)34(40-44)23-5-6-28-22(12-23)7-10-43(28)30(46)17-41-9-8-24(37)16-41/h4-6,11-12,15,24-25H,1,7-10,13-14,16-19H2,2-3H3,(H,38,39)/t24-/m0/s1
InChIKeyAADIYNOZLHTLSN-DEOSSOPVSA-N
MW642.18 g/mol
LogP5.65
Rot. Bonds6

About 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

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 (PubChem CID 166631937) has the molecular formula C35H37ClFN7O2 and a molecular weight of 642.18 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]acetyl]-2,3-dihydroindol-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]acetyl]-2,3-dihydroindol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
PubChem CID166631937
Molecular FormulaC35H37ClFN7O2
Molecular Weight642.18 g/mol
Exact Mass641.27
IUPAC Name1-[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
SMILESC=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(c4)CCN5C(=O)CN4CC[C@H](F)C4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIInChI=1S/C35H37ClFN7O2/c1-4-29(45)42-18-35(19-42)13-25(14-35)44-21(3)31(32-26-15-38-39-27(26)11-20(2)33(32)36)34(40-44)23-5-6-28-22(12-23)7-10-43(28)30(46)17-41-9-8-24(37)16-41/h4-6,11-12,15,24-25H,1,7-10,13-14,16-19H2,2-3H3,(H,38,39)/t24-/m0/s1
InChIKeyAADIYNOZLHTLSN-DEOSSOPVSA-N
XLogP5.65
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.18
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]acetyl]-2,3-dihydroindol-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
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-[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]acetyl]-2,3-dihydroindol-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]acetyl]-2,3-dihydroindol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 166631937) is 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.
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]acetyl]-2,3-dihydroindol-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]acetyl]-2,3-dihydroindol-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(c4)CCN5C(=O)CN4CC[C@H](F)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]acetyl]-2,3-dihydroindol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The InChIKey is AADIYNOZLHTLSN-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H37ClFN7O2/c1-4-29(45)42-18-35(19-42)13-25(14-35)44-21(3)31(32-26-15-38-39-27(26)11-20(2)33(32)36)34(40-44)23-5-6-28-22(12-23)7-10-43(28)30(46)17-41-9-8-24(37)16-41/h4-6,11-12,15,24-25H,1,7-10,13-14,16-19H2,2-3H3,(H,38,39)/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]acetyl]-2,3-dihydroindol-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]acetyl]-2,3-dihydroindol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 642.18 g/mol, XLogP of 5.65, 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-[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 is sourced from PubChem (CID 166631937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).