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

C26H25ClN6O — CID 156501414

IUPAC1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-pyridin-2-ylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CC(n3nc(-c4ccccn4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIInChI=1S/C26H25ClN6O/c1-4-21(34)32-13-26(14-32)10-17(11-26)33-16(3)22(25(31-33)19-7-5-6-8-28-19)23-18-12-29-30-20(18)9-15(2)24(23)27/h4-9,12,17H,1,10-11,13-14H2,2-3H3,(H,29,30)
InChIKeyDVTCYLIANVYSGL-UHFFFAOYSA-N
MW472.98 g/mol
LogP5.11
Rot. Bonds4

About 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-pyridin-2-ylpyrazol-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)-5-methyl-3-pyridin-2-ylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 156501414) has the molecular formula C26H25ClN6O and a molecular weight of 472.98 g/mol. Its IUPAC name is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-pyridin-2-ylpyrazol-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)-5-methyl-3-pyridin-2-ylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
PubChem CID156501414
Molecular FormulaC26H25ClN6O
Molecular Weight472.98 g/mol
Exact Mass472.18
IUPAC Name1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-pyridin-2-ylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CC(n3nc(-c4ccccn4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIInChI=1S/C26H25ClN6O/c1-4-21(34)32-13-26(14-32)10-17(11-26)33-16(3)22(25(31-33)19-7-5-6-8-28-19)23-18-12-29-30-20(18)9-15(2)24(23)27/h4-9,12,17H,1,10-11,13-14H2,2-3H3,(H,29,30)
InChIKeyDVTCYLIANVYSGL-UHFFFAOYSA-N
XLogP5.11
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-pyridin-2-ylpyrazol-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)-5-methyl-3-pyridin-2-ylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 156501414) is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-pyridin-2-ylpyrazol-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)-5-methyl-3-pyridin-2-ylpyrazol-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)-5-methyl-3-pyridin-2-ylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC(n3nc(-c4ccccn4)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)-5-methyl-3-pyridin-2-ylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The InChIKey is DVTCYLIANVYSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O/c1-4-21(34)32-13-26(14-32)10-17(11-26)33-16(3)22(25(31-33)19-7-5-6-8-28-19)23-18-12-29-30-20(18)9-15(2)24(23)27/h4-9,12,17H,1,10-11,13-14H2,2-3H3,(H,29,30).
What are the key properties of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-pyridin-2-ylpyrazol-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)-5-methyl-3-pyridin-2-ylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 472.98 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-pyridin-2-ylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 156501414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).