[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone

C28H30FN5O2 — CID 118660188

IUPAC[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
SMILESC[C@@H](O)CN1CCN(C(=O)c2ccc3c(c2)N(c2ncc(-c4ccccc4F)cn2)CC32CC2)CC1
InChIInChI=1S/C28H30FN5O2/c1-19(35)17-32-10-12-33(13-11-32)26(36)20-6-7-23-25(14-20)34(18-28(23)8-9-28)27-30-15-21(16-31-27)22-4-2-3-5-24(22)29/h2-7,14-16,19,35H,8-13,17-18H2,1H3/t19-/m1/s1
InChIKeyGQOXDQSFPOLOLW-LJQANCHMSA-N
MW487.58 g/mol
LogP3.60
Rot. Bonds5

About [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone

[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone (PubChem CID 118660188) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
PubChem CID118660188
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Name[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
SMILESC[C@@H](O)CN1CCN(C(=O)c2ccc3c(c2)N(c2ncc(-c4ccccc4F)cn2)CC32CC2)CC1
InChIInChI=1S/C28H30FN5O2/c1-19(35)17-32-10-12-33(13-11-32)26(36)20-6-7-23-25(14-20)34(18-28(23)8-9-28)27-30-15-21(16-31-27)22-4-2-3-5-24(22)29/h2-7,14-16,19,35H,8-13,17-18H2,1H3/t19-/m1/s1
InChIKeyGQOXDQSFPOLOLW-LJQANCHMSA-N
XLogP3.60
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-[(2R)-2-hydroxypropyl]piperazin-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]-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone (CID 118660188) is [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone is C[C@@H](O)CN1CCN(C(=O)c2ccc3c(c2)N(c2ncc(-c4ccccc4F)cn2)CC32CC2)CC1.
What is the InChIKey of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone?
The InChIKey is GQOXDQSFPOLOLW-LJQANCHMSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-19(35)17-32-10-12-33(13-11-32)26(36)20-6-7-23-25(14-20)34(18-28(23)8-9-28)27-30-15-21(16-31-27)22-4-2-3-5-24(22)29/h2-7,14-16,19,35H,8-13,17-18H2,1H3/t19-/m1/s1.
What are the key properties of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone?
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone has a molecular weight of 487.58 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone is sourced from PubChem (CID 118660188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).