(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone

C29H25F2N7O — CID 137387728

IUPAC(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
SMILESCn1c(C(=O)N2CCC3(C2)CC3(F)F)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21
InChIInChI=1S/C29H25F2N7O/c1-37-23-13-20(3-2-19(23)12-24(37)27(39)38-11-9-28(17-38)16-29(28,30)31)26-32-10-8-25(36-26)35-22-6-4-18(5-7-22)21-14-33-34-15-21/h2-8,10,12-15H,9,11,16-17H2,1H3,(H,33,34)(H,32,35,36)
InChIKeyILOUSYIOOFBPQD-UHFFFAOYSA-N
MW525.56 g/mol
LogP5.64
Rot. Bonds5

About (2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone

(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone (PubChem CID 137387728) has the molecular formula C29H25F2N7O and a molecular weight of 525.56 g/mol. Its IUPAC name is (2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone.

Molecular Properties

Compound Name(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
PubChem CID137387728
Molecular FormulaC29H25F2N7O
Molecular Weight525.56 g/mol
Exact Mass525.21
IUPAC Name(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
SMILESCn1c(C(=O)N2CCC3(C2)CC3(F)F)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21
InChIInChI=1S/C29H25F2N7O/c1-37-23-13-20(3-2-19(23)12-24(37)27(39)38-11-9-28(17-38)16-29(28,30)31)26-32-10-8-25(36-26)35-22-6-4-18(5-7-22)21-14-33-34-15-21/h2-8,10,12-15H,9,11,16-17H2,1H3,(H,33,34)(H,32,35,36)
InChIKeyILOUSYIOOFBPQD-UHFFFAOYSA-N
XLogP5.64
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cep-11981
CID 11751922
6-(cyclohexyl(cyclopropylmethyl)amino)-N-(6-methyl-1H-indazol-5-yl)pyrimidine-4-carboxamide
CID 25182901
2-[4,5-bis(fluoranyl)-2-oxidanylidene-1'-(1~{H}-pyrazolo[3,4-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
CID 130301866
1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-(1-methylpyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
CID 42635854
1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-(1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
CID 42635855
(1R,2S)-1'-methyl-2-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 58486297
CID 71451818
CID 71451818
2-[(1S)-1-[[5-(1H-indol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73775800
5-methyl-3-phenyl-2-[(1S)-1-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73776931
Syk-IN-4
CID 154573768
Rock2-IN-6
CID 137387245
(13R)-N-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
CID 130338820

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?
The IUPAC name of (2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone (CID 137387728) is (2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone.
What is the SMILES notation for (2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?
The canonical SMILES for (2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone is Cn1c(C(=O)N2CCC3(C2)CC3(F)F)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21.
What is the InChIKey of (2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?
The InChIKey is ILOUSYIOOFBPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N7O/c1-37-23-13-20(3-2-19(23)12-24(37)27(39)38-11-9-28(17-38)16-29(28,30)31)26-32-10-8-25(36-26)35-22-6-4-18(5-7-22)21-14-33-34-15-21/h2-8,10,12-15H,9,11,16-17H2,1H3,(H,33,34)(H,32,35,36).
What are the key properties of (2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?
(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone has a molecular weight of 525.56 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone is sourced from PubChem (CID 137387728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).