1H-indol-4-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone;[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone

C41H38F3N11O3 — CID 161385378

IUPAC1H-indol-4-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone;[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1cccc(OC(F)(F)F)c1)N1CCN(c2ncnc3[nH]ccc23)CC12CC2.O=C(c1cccc2[nH]ccc12)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C21H20N6O.C20H18F3N5O2/c28-20(15-2-1-3-17-14(15)4-8-22-17)27-11-10-26(12-21(27)6-7-21)19-16-5-9-23-18(16)24-13-25-19;21-20(22,23)30-14-3-1-2-13(10-14)18(29)28-9-8-27(11-19(28)5-6-19)17-15-4-7-24-16(15)25-12-26-17/h1-5,8-9,13,22H,6-7,10-12H2,(H,23,24,25);1-4,7,10,12H,5-6,8-9,11H2,(H,24,25,26)
InChIKeyVSGPPSNTYUYOAY-UHFFFAOYSA-N
MW789.82 g/mol
LogP6.29
Rot. Bonds5

About 1H-indol-4-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone;[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone

1H-indol-4-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone;[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone (PubChem CID 161385378) has the molecular formula C41H38F3N11O3 and a molecular weight of 789.82 g/mol. Its IUPAC name is 1H-indol-4-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone;[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name1H-indol-4-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone;[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone
PubChem CID161385378
Molecular FormulaC41H38F3N11O3
Molecular Weight789.82 g/mol
Exact Mass789.31
IUPAC Name1H-indol-4-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone;[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1cccc(OC(F)(F)F)c1)N1CCN(c2ncnc3[nH]ccc23)CC12CC2.O=C(c1cccc2[nH]ccc12)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C21H20N6O.C20H18F3N5O2/c28-20(15-2-1-3-17-14(15)4-8-22-17)27-11-10-26(12-21(27)6-7-21)19-16-5-9-23-18(16)24-13-25-19;21-20(22,23)30-14-3-1-2-13(10-14)18(29)28-9-8-27(11-19(28)5-6-19)17-15-4-7-24-16(15)25-12-26-17/h1-5,8-9,13,22H,6-7,10-12H2,(H,23,24,25);1-4,7,10,12H,5-6,8-9,11H2,(H,24,25,26)
InChIKeyVSGPPSNTYUYOAY-UHFFFAOYSA-N
XLogP6.29
TPSA155.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.82
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1H-indol-4-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone;[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone with MolForge

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Related Compounds

3-[2-(1H-imidazol-5-yl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 44533868
US10695337, Example 269
CID 137355455
[4-(difluoromethoxy)phenyl]-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 170343333
[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone
CID 170561326
[2-(1H-indol-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone
CID 172444838
[2-(1H-indol-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]spiro[5,6-dihydropyrido[3,4-d]pyrimidine-8,1'-cyclobutane]-7-yl]-(3-methoxyphenyl)methanone
CID 172453799
[2-(1H-indol-4-yl)-8,8-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5,6-dihydropyrido[3,4-d]pyrimidin-7-yl]-(3-methoxyphenyl)methanone
CID 172453837
[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 172454311
[2-(1H-indol-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(3-methoxyphenyl)methanone
CID 172462799
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-methoxy-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide
CID 11541824
2-(2-fluoroethyl)-7-[[2-[2-methoxy-4-[5-(2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methyl-3H-isoindol-1-one
CID 11700184
3-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide
CID 11855402

Frequently Asked Questions

What is the IUPAC name of 1H-indol-4-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone;[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of 1H-indol-4-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone;[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone (CID 161385378) is 1H-indol-4-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone;[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for 1H-indol-4-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone;[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for 1H-indol-4-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone;[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone is O=C(c1cccc(OC(F)(F)F)c1)N1CCN(c2ncnc3[nH]ccc23)CC12CC2.O=C(c1cccc2[nH]ccc12)N1CCN(c2ncnc3[nH]ccc23)CC12CC2.
What is the InChIKey of 1H-indol-4-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone;[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The InChIKey is VSGPPSNTYUYOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O.C20H18F3N5O2/c28-20(15-2-1-3-17-14(15)4-8-22-17)27-11-10-26(12-21(27)6-7-21)19-16-5-9-23-18(16)24-13-25-19;21-20(22,23)30-14-3-1-2-13(10-14)18(29)28-9-8-27(11-19(28)5-6-19)17-15-4-7-24-16(15)25-12-26-17/h1-5,8-9,13,22H,6-7,10-12H2,(H,23,24,25);1-4,7,10,12H,5-6,8-9,11H2,(H,24,25,26).
What are the key properties of 1H-indol-4-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone;[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone?
1H-indol-4-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone;[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone has a molecular weight of 789.82 g/mol, XLogP of 6.29, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-4-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone;[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 161385378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).