[1-[5-(2,4-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone

C25H23F2N5O — CID 118659748

IUPAC[1-[5-(2,4-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone
SMILESO=C(c1ccc2c(c1)N(c1ncc(-c3ccc(F)cc3F)cn1)CC21CC1)N1CCNCC1
InChIInChI=1S/C25H23F2N5O/c26-18-2-3-19(21(27)12-18)17-13-29-24(30-14-17)32-15-25(5-6-25)20-4-1-16(11-22(20)32)23(33)31-9-7-28-8-10-31/h1-4,11-14,28H,5-10,15H2
InChIKeyDIEZSZPRTSEJOI-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.65
Rot. Bonds3

About [1-[5-(2,4-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone

[1-[5-(2,4-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone (PubChem CID 118659748) has the molecular formula C25H23F2N5O and a molecular weight of 447.49 g/mol. Its IUPAC name is [1-[5-(2,4-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[1-[5-(2,4-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone
PubChem CID118659748
Molecular FormulaC25H23F2N5O
Molecular Weight447.49 g/mol
Exact Mass447.19
IUPAC Name[1-[5-(2,4-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone
SMILESO=C(c1ccc2c(c1)N(c1ncc(-c3ccc(F)cc3F)cn1)CC21CC1)N1CCNCC1
InChIInChI=1S/C25H23F2N5O/c26-18-2-3-19(21(27)12-18)17-13-29-24(30-14-17)32-15-25(5-6-25)20-4-1-16(11-22(20)32)23(33)31-9-7-28-8-10-31/h1-4,11-14,28H,5-10,15H2
InChIKeyDIEZSZPRTSEJOI-UHFFFAOYSA-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 ≤ 500447.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(2,4-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone?
The IUPAC name of [1-[5-(2,4-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone (CID 118659748) is [1-[5-(2,4-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [1-[5-(2,4-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [1-[5-(2,4-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone is O=C(c1ccc2c(c1)N(c1ncc(-c3ccc(F)cc3F)cn1)CC21CC1)N1CCNCC1.
What is the InChIKey of [1-[5-(2,4-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone?
The InChIKey is DIEZSZPRTSEJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O/c26-18-2-3-19(21(27)12-18)17-13-29-24(30-14-17)32-15-25(5-6-25)20-4-1-16(11-22(20)32)23(33)31-9-7-28-8-10-31/h1-4,11-14,28H,5-10,15H2.
What are the key properties of [1-[5-(2,4-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone?
[1-[5-(2,4-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone has a molecular weight of 447.49 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 [1-[5-(2,4-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 118659748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).