[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone

C26H24FN5O — CID 118660002

IUPAC[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone
SMILESO=C(c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1)N1C[C@H]2C[C@@H]1CN2
InChIInChI=1S/C26H24FN5O/c27-22-4-2-1-3-20(22)17-11-29-25(30-12-17)32-15-26(7-8-26)21-6-5-16(9-23(21)32)24(33)31-14-18-10-19(31)13-28-18/h1-6,9,11-12,18-19,28H,7-8,10,13-15H2/t18-,19-/m1/s1
InChIKeyIEMGHVDPDGYFGE-RTBURBONSA-N
MW441.51 g/mol
LogP3.65
Rot. Bonds3

About [(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone

[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone (PubChem CID 118660002) has the molecular formula C26H24FN5O and a molecular weight of 441.51 g/mol. Its IUPAC name is [(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone.

Molecular Properties

Compound Name[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone
PubChem CID118660002
Molecular FormulaC26H24FN5O
Molecular Weight441.51 g/mol
Exact Mass441.20
IUPAC Name[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone
SMILESO=C(c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1)N1C[C@H]2C[C@@H]1CN2
InChIInChI=1S/C26H24FN5O/c27-22-4-2-1-3-20(22)17-11-29-25(30-12-17)32-15-26(7-8-26)21-6-5-16(9-23(21)32)24(33)31-14-18-10-19(31)13-28-18/h1-6,9,11-12,18-19,28H,7-8,10,13-15H2/t18-,19-/m1/s1
InChIKeyIEMGHVDPDGYFGE-RTBURBONSA-N
XLogP3.65
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone with MolForge

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Related Compounds

2a-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
CID 11058267
1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-4-ylurea
CID 46908048
1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-2-ylurea
CID 67283615
(1S,2S,3R,4R)-3-[[5-(4-fluorophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 132256183
(1S,2S,3R,4R)-3-[[5-(2-fluorophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 132256191
(1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 132256194
1'-[[2-(3-Aminopyrrolidin-1-yl)-4-(3-hydroxypropylamino)pyrimidin-5-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
CID 134242123
3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 135331627
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(N-methylanilino)pyrimidin-4-yl]amino]acetamide
CID 153385145
N-[1-[(1aS,6bS)-2-(2-methylpyrimidin-4-yl)-1a,6b-dihydro-1H-cyclopropa[b]indol-5-yl]cyclopropyl]-4-fluorobenzamide
CID 162506984
N-[1-[(1aR,6bR)-2-(2-methylpyrimidin-4-yl)-1a,6b-dihydro-1H-cyclopropa[b]indol-5-yl]cyclopropyl]-4-fluorobenzamide
CID 162506993
3-[[5-chloro-4-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
CID 163209583

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone?
The IUPAC name of [(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone (CID 118660002) is [(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone.
What is the SMILES notation for [(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone?
The canonical SMILES for [(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone is O=C(c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1)N1C[C@H]2C[C@@H]1CN2.
What is the InChIKey of [(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone?
The InChIKey is IEMGHVDPDGYFGE-RTBURBONSA-N. The full InChI is InChI=1S/C26H24FN5O/c27-22-4-2-1-3-20(22)17-11-29-25(30-12-17)32-15-26(7-8-26)21-6-5-16(9-23(21)32)24(33)31-14-18-10-19(31)13-28-18/h1-6,9,11-12,18-19,28H,7-8,10,13-15H2/t18-,19-/m1/s1.
What are the key properties of [(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone?
[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone has a molecular weight of 441.51 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone is sourced from PubChem (CID 118660002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).