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

C27H27FN4O2 — CID 138403761

IUPAC[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1)N1CCCCC1CO
InChIInChI=1S/C27H27FN4O2/c28-23-7-2-1-6-21(23)19-14-29-26(30-15-19)32-17-27(10-11-27)22-9-8-18(13-24(22)32)25(34)31-12-4-3-5-20(31)16-33/h1-2,6-9,13-15,20,33H,3-5,10-12,16-17H2
InChIKeyXTIDXPODOHXTOQ-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.45
Rot. Bonds4

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

[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 138403761) 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]-[2-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID138403761
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]-[2-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1)N1CCCCC1CO
InChIInChI=1S/C27H27FN4O2/c28-23-7-2-1-6-21(23)19-14-29-26(30-15-19)32-17-27(10-11-27)22-9-8-18(13-24(22)32)25(34)31-12-4-3-5-20(31)16-33/h1-2,6-9,13-15,20,33H,3-5,10-12,16-17H2
InChIKeyXTIDXPODOHXTOQ-UHFFFAOYSA-N
XLogP4.45
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-[2-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone (CID 138403761) is [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone is O=C(c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1)N1CCCCC1CO.
What is the InChIKey of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is XTIDXPODOHXTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2/c28-23-7-2-1-6-21(23)19-14-29-26(30-15-19)32-17-27(10-11-27)22-9-8-18(13-24(22)32)25(34)31-12-4-3-5-20(31)16-33/h1-2,6-9,13-15,20,33H,3-5,10-12,16-17H2.
What are the key properties of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone?
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 458.54 g/mol, XLogP of 4.45, 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]-[2-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 138403761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).