2-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-5-pyridin-3-ylpyrazol-3-yl]acetonitrile

C27H24ClN7O — CID 156792312

IUPAC2-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-5-pyridin-3-ylpyrazol-3-yl]acetonitrile
SMILESC=CC(=O)N1CC2(CC(n3nc(-c4cccnc4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3CC#N)C2)C1
InChIInChI=1S/C27H24ClN7O/c1-3-22(36)34-14-27(15-34)10-18(11-27)35-21(6-7-29)24(26(33-35)17-5-4-8-30-12-17)23-19-13-31-32-20(19)9-16(2)25(23)28/h3-5,8-9,12-13,18H,1,6,10-11,14-15H2,2H3,(H,31,32)
InChIKeyOLAUFQPTWMOAEX-UHFFFAOYSA-N
MW497.99 g/mol
LogP4.87
Rot. Bonds5

About 2-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-5-pyridin-3-ylpyrazol-3-yl]acetonitrile

2-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-5-pyridin-3-ylpyrazol-3-yl]acetonitrile (PubChem CID 156792312) has the molecular formula C27H24ClN7O and a molecular weight of 497.99 g/mol. Its IUPAC name is 2-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-5-pyridin-3-ylpyrazol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-5-pyridin-3-ylpyrazol-3-yl]acetonitrile
PubChem CID156792312
Molecular FormulaC27H24ClN7O
Molecular Weight497.99 g/mol
Exact Mass497.17
IUPAC Name2-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-5-pyridin-3-ylpyrazol-3-yl]acetonitrile
SMILESC=CC(=O)N1CC2(CC(n3nc(-c4cccnc4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3CC#N)C2)C1
InChIInChI=1S/C27H24ClN7O/c1-3-22(36)34-14-27(15-34)10-18(11-27)35-21(6-7-29)24(26(33-35)17-5-4-8-30-12-17)23-19-13-31-32-20(19)9-16(2)25(23)28/h3-5,8-9,12-13,18H,1,6,10-11,14-15H2,2H3,(H,31,32)
InChIKeyOLAUFQPTWMOAEX-UHFFFAOYSA-N
XLogP4.87
TPSA103.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.99
LogP ≤ 54.87
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-5-pyridin-3-ylpyrazol-3-yl]acetonitrile?
The IUPAC name of 2-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-5-pyridin-3-ylpyrazol-3-yl]acetonitrile (CID 156792312) is 2-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-5-pyridin-3-ylpyrazol-3-yl]acetonitrile.
What is the SMILES notation for 2-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-5-pyridin-3-ylpyrazol-3-yl]acetonitrile?
The canonical SMILES for 2-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-5-pyridin-3-ylpyrazol-3-yl]acetonitrile is C=CC(=O)N1CC2(CC(n3nc(-c4cccnc4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3CC#N)C2)C1.
What is the InChIKey of 2-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-5-pyridin-3-ylpyrazol-3-yl]acetonitrile?
The InChIKey is OLAUFQPTWMOAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN7O/c1-3-22(36)34-14-27(15-34)10-18(11-27)35-21(6-7-29)24(26(33-35)17-5-4-8-30-12-17)23-19-13-31-32-20(19)9-16(2)25(23)28/h3-5,8-9,12-13,18H,1,6,10-11,14-15H2,2H3,(H,31,32).
What are the key properties of 2-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-5-pyridin-3-ylpyrazol-3-yl]acetonitrile?
2-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-5-pyridin-3-ylpyrazol-3-yl]acetonitrile has a molecular weight of 497.99 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-5-pyridin-3-ylpyrazol-3-yl]acetonitrile is sourced from PubChem (CID 156792312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).