1-[5-(2-fluorophenyl)pyrimidin-2-yl]-N-(3-methoxypropyl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide

C25H25FN4O2 — CID 138403748

IUPAC1-[5-(2-fluorophenyl)pyrimidin-2-yl]-N-(3-methoxypropyl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
SMILESCOCCCNC(=O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1
InChIInChI=1S/C25H25FN4O2/c1-32-12-4-11-27-23(31)17-7-8-20-22(13-17)30(16-25(20)9-10-25)24-28-14-18(15-29-24)19-5-2-3-6-21(19)26/h2-3,5-8,13-15H,4,9-12,16H2,1H3,(H,27,31)
InChIKeyJRXDIVJSRDABJX-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.23
Rot. Bonds7

About 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-N-(3-methoxypropyl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide

1-[5-(2-fluorophenyl)pyrimidin-2-yl]-N-(3-methoxypropyl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide (PubChem CID 138403748) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-N-(3-methoxypropyl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide.

Molecular Properties

Compound Name1-[5-(2-fluorophenyl)pyrimidin-2-yl]-N-(3-methoxypropyl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
PubChem CID138403748
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name1-[5-(2-fluorophenyl)pyrimidin-2-yl]-N-(3-methoxypropyl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
SMILESCOCCCNC(=O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1
InChIInChI=1S/C25H25FN4O2/c1-32-12-4-11-27-23(31)17-7-8-20-22(13-17)30(16-25(20)9-10-25)24-28-14-18(15-29-24)19-5-2-3-6-21(19)26/h2-3,5-8,13-15H,4,9-12,16H2,1H3,(H,27,31)
InChIKeyJRXDIVJSRDABJX-UHFFFAOYSA-N
XLogP4.23
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-({4-[(5-Fluoro-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138021
4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
CID 155569566
4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
CID 162644901
4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
CID 162651189
4-tert-butyl-N-[2-methyl-3-[5-[[methyl(prop-2-enoyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
CID 162659093
1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-4-ylurea
CID 46908048
4-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-[[(E)-3-pyrimidin-5-ylprop-2-enoyl]amino]benzamide
CID 49803356
4-methyl-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-3-[[(E)-3-pyrimidin-5-ylprop-2-enoyl]amino]benzamide
CID 49803357
N-(3-fluoro-4-methylphenyl)-4-methyl-3-[[(E)-3-pyrimidin-5-ylprop-2-enoyl]amino]benzamide
CID 49803643
4-methyl-N-(4-methylphenyl)-3-[[(E)-3-pyrimidin-5-ylprop-2-enoyl]amino]benzamide
CID 49803648
1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-2-ylurea
CID 67283615
6-[3,3-Dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-7-fluoro-1,3,3-trimethylindol-2-one
CID 129126909

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-N-(3-methoxypropyl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide?
The IUPAC name of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-N-(3-methoxypropyl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide (CID 138403748) is 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-N-(3-methoxypropyl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide.
What is the SMILES notation for 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-N-(3-methoxypropyl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide?
The canonical SMILES for 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-N-(3-methoxypropyl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide is COCCCNC(=O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1.
What is the InChIKey of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-N-(3-methoxypropyl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide?
The InChIKey is JRXDIVJSRDABJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-32-12-4-11-27-23(31)17-7-8-20-22(13-17)30(16-25(20)9-10-25)24-28-14-18(15-29-24)19-5-2-3-6-21(19)26/h2-3,5-8,13-15H,4,9-12,16H2,1H3,(H,27,31).
What are the key properties of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-N-(3-methoxypropyl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide?
1-[5-(2-fluorophenyl)pyrimidin-2-yl]-N-(3-methoxypropyl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-N-(3-methoxypropyl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide is sourced from PubChem (CID 138403748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).