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

C26H25FN4O2 — CID 118659823

IUPAC[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1)N1CC[C@@H](CO)C1
InChIInChI=1S/C26H25FN4O2/c27-22-4-2-1-3-20(22)19-12-28-25(29-13-19)31-16-26(8-9-26)21-6-5-18(11-23(21)31)24(33)30-10-7-17(14-30)15-32/h1-6,11-13,17,32H,7-10,14-16H2/t17-/m1/s1
InChIKeyPJOCQQICEIQYSC-QGZVFWFLSA-N
MW444.51 g/mol
LogP3.92
Rot. Bonds4

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

[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 118659823) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID118659823
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1)N1CC[C@@H](CO)C1
InChIInChI=1S/C26H25FN4O2/c27-22-4-2-1-3-20(22)19-12-28-25(29-13-19)31-16-26(8-9-26)21-6-5-18(11-23(21)31)24(33)30-10-7-17(14-30)15-32/h1-6,11-13,17,32H,7-10,14-16H2/t17-/m1/s1
InChIKeyPJOCQQICEIQYSC-QGZVFWFLSA-N
XLogP3.92
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(3R)-3-(hydroxymethyl)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]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 118659823) is [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(3R)-3-(hydroxymethyl)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]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1)N1CC[C@@H](CO)C1.
What is the InChIKey of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is PJOCQQICEIQYSC-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H25FN4O2/c27-22-4-2-1-3-20(22)19-12-28-25(29-13-19)31-16-26(8-9-26)21-6-5-18(11-23(21)31)24(33)30-10-7-17(14-30)15-32/h1-6,11-13,17,32H,7-10,14-16H2/t17-/m1/s1.
What are the key properties of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 444.51 g/mol, XLogP of 3.92, 4 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]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118659823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).