1-[5-[2-fluoro-5-(1-hydroxycyclopropyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide

C27H27FN4O3 — CID 118659853

IUPAC1-[5-[2-fluoro-5-(1-hydroxycyclopropyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
SMILESCN(CCO)C(=O)c1ccc2c(c1)N(c1ncc(-c3cc(C4(O)CC4)ccc3F)cn1)CC21CC1
InChIInChI=1S/C27H27FN4O3/c1-31(10-11-33)24(34)17-2-4-21-23(12-17)32(16-26(21)6-7-26)25-29-14-18(15-30-25)20-13-19(3-5-22(20)28)27(35)8-9-27/h2-5,12-15,33,35H,6-11,16H2,1H3
InChIKeyAPKMNWXQYVADDR-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.51
Rot. Bonds6

About 1-[5-[2-fluoro-5-(1-hydroxycyclopropyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide

1-[5-[2-fluoro-5-(1-hydroxycyclopropyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide (PubChem CID 118659853) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is 1-[5-[2-fluoro-5-(1-hydroxycyclopropyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide.

Molecular Properties

Compound Name1-[5-[2-fluoro-5-(1-hydroxycyclopropyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
PubChem CID118659853
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC Name1-[5-[2-fluoro-5-(1-hydroxycyclopropyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
SMILESCN(CCO)C(=O)c1ccc2c(c1)N(c1ncc(-c3cc(C4(O)CC4)ccc3F)cn1)CC21CC1
InChIInChI=1S/C27H27FN4O3/c1-31(10-11-33)24(34)17-2-4-21-23(12-17)32(16-26(21)6-7-26)25-29-14-18(15-30-25)20-13-19(3-5-22(20)28)27(35)8-9-27/h2-5,12-15,33,35H,6-11,16H2,1H3
InChIKeyAPKMNWXQYVADDR-UHFFFAOYSA-N
XLogP3.51
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-fluoro-5-(1-hydroxycyclopropyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide?
The IUPAC name of 1-[5-[2-fluoro-5-(1-hydroxycyclopropyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide (CID 118659853) is 1-[5-[2-fluoro-5-(1-hydroxycyclopropyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide.
What is the SMILES notation for 1-[5-[2-fluoro-5-(1-hydroxycyclopropyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide?
The canonical SMILES for 1-[5-[2-fluoro-5-(1-hydroxycyclopropyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide is CN(CCO)C(=O)c1ccc2c(c1)N(c1ncc(-c3cc(C4(O)CC4)ccc3F)cn1)CC21CC1.
What is the InChIKey of 1-[5-[2-fluoro-5-(1-hydroxycyclopropyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide?
The InChIKey is APKMNWXQYVADDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-31(10-11-33)24(34)17-2-4-21-23(12-17)32(16-26(21)6-7-26)25-29-14-18(15-30-25)20-13-19(3-5-22(20)28)27(35)8-9-27/h2-5,12-15,33,35H,6-11,16H2,1H3.
What are the key properties of 1-[5-[2-fluoro-5-(1-hydroxycyclopropyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide?
1-[5-[2-fluoro-5-(1-hydroxycyclopropyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide has a molecular weight of 474.54 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-fluoro-5-(1-hydroxycyclopropyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide is sourced from PubChem (CID 118659853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).