[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone

C27H27FN4O2 — CID 138403759

IUPAC[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1CCCN1C(=O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1
InChIInChI=1S/C27H27FN4O2/c1-34-16-20-5-4-12-31(20)25(33)18-8-9-22-24(13-18)32(17-27(22)10-11-27)26-29-14-19(15-30-26)21-6-2-3-7-23(21)28/h2-3,6-9,13-15,20H,4-5,10-12,16-17H2,1H3/t20-/m0/s1
InChIKeyRHQRESSTJOAJLJ-FQEVSTJZSA-N
MW458.54 g/mol
LogP4.72
Rot. Bonds5

About [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone

[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 138403759) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID138403759
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Name[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1CCCN1C(=O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1
InChIInChI=1S/C27H27FN4O2/c1-34-16-20-5-4-12-31(20)25(33)18-8-9-22-24(13-18)32(17-27(22)10-11-27)26-29-14-19(15-30-26)21-6-2-3-7-23(21)28/h2-3,6-9,13-15,20H,4-5,10-12,16-17H2,1H3/t20-/m0/s1
InChIKeyRHQRESSTJOAJLJ-FQEVSTJZSA-N
XLogP4.72
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 138403759) is [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone is COC[C@@H]1CCCN1C(=O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1.
What is the InChIKey of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is RHQRESSTJOAJLJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-34-16-20-5-4-12-31(20)25(33)18-8-9-22-24(13-18)32(17-27(22)10-11-27)26-29-14-19(15-30-26)21-6-2-3-7-23(21)28/h2-3,6-9,13-15,20H,4-5,10-12,16-17H2,1H3/t20-/m0/s1.
What are the key properties of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 458.54 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 138403759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).