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

C28H23F2N7O — CID 137387481

IUPAC(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)N1CCC2(C1)CC2(F)F
InChIInChI=1S/C28H23F2N7O/c29-28(30)15-27(28)8-10-37(16-27)26(38)23-11-18-1-2-19(12-22(18)35-23)25-31-9-7-24(36-25)34-21-5-3-17(4-6-21)20-13-32-33-14-20/h1-7,9,11-14,35H,8,10,15-16H2,(H,32,33)(H,31,34,36)
InChIKeyFVIYYQOZGGBIHP-UHFFFAOYSA-N
MW511.54 g/mol
LogP5.63
Rot. Bonds5

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

(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone (PubChem CID 137387481) has the molecular formula C28H23F2N7O and a molecular weight of 511.54 g/mol. Its IUPAC name is (2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
PubChem CID137387481
Molecular FormulaC28H23F2N7O
Molecular Weight511.54 g/mol
Exact Mass511.19
IUPAC Name(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)N1CCC2(C1)CC2(F)F
InChIInChI=1S/C28H23F2N7O/c29-28(30)15-27(28)8-10-37(16-27)26(38)23-11-18-1-2-19(12-22(18)35-23)25-31-9-7-24(36-25)34-21-5-3-17(4-6-21)20-13-32-33-14-20/h1-7,9,11-14,35H,8,10,15-16H2,(H,32,33)(H,31,34,36)
InChIKeyFVIYYQOZGGBIHP-UHFFFAOYSA-N
XLogP5.63
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

Pf-05175157
CID 52934180
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-2-[(1S)-1-[[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73775931
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
5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-N-methylpyridine-3-carboxamide
CID 146597342
Rock2-IN-6
CID 137387245
N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71449993

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The IUPAC name of (2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone (CID 137387481) is (2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone.
What is the SMILES notation for (2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The canonical SMILES for (2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone is O=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)N1CCC2(C1)CC2(F)F.
What is the InChIKey of (2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The InChIKey is FVIYYQOZGGBIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N7O/c29-28(30)15-27(28)8-10-37(16-27)26(38)23-11-18-1-2-19(12-22(18)35-23)25-31-9-7-24(36-25)34-21-5-3-17(4-6-21)20-13-32-33-14-20/h1-7,9,11-14,35H,8,10,15-16H2,(H,32,33)(H,31,34,36).
What are the key properties of (2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone has a molecular weight of 511.54 g/mol, XLogP of 5.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone is sourced from PubChem (CID 137387481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).