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

C25H25FN4O3 — CID 118660034

IUPAC1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
SMILESCOc1ccc(F)c(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N(C)CCO)cc43)nc2)c1
InChIInChI=1S/C25H25FN4O3/c1-29(9-10-31)23(32)16-3-5-20-22(11-16)30(15-25(20)7-8-25)24-27-13-17(14-28-24)19-12-18(33-2)4-6-21(19)26/h3-6,11-14,31H,7-10,15H2,1-2H3
InChIKeyQKNGBHCWLQXXFK-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.54
Rot. Bonds6

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

1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide (PubChem CID 118660034) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide.

Molecular Properties

Compound Name1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
PubChem CID118660034
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
SMILESCOc1ccc(F)c(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N(C)CCO)cc43)nc2)c1
InChIInChI=1S/C25H25FN4O3/c1-29(9-10-31)23(32)16-3-5-20-22(11-16)30(15-25(20)7-8-25)24-27-13-17(14-28-24)19-12-18(33-2)4-6-21(19)26/h3-6,11-14,31H,7-10,15H2,1-2H3
InChIKeyQKNGBHCWLQXXFK-UHFFFAOYSA-N
XLogP3.54
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide?
The IUPAC name of 1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide (CID 118660034) is 1-[5-(2-fluoro-5-methoxyphenyl)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-methoxyphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide?
The canonical SMILES for 1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide is COc1ccc(F)c(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N(C)CCO)cc43)nc2)c1.
What is the InChIKey of 1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide?
The InChIKey is QKNGBHCWLQXXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-29(9-10-31)23(32)16-3-5-20-22(11-16)30(15-25(20)7-8-25)24-27-13-17(14-28-24)19-12-18(33-2)4-6-21(19)26/h3-6,11-14,31H,7-10,15H2,1-2H3.
What are the key properties of 1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide?
1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide is sourced from PubChem (CID 118660034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).