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

C26H27FN4O3 — CID 118659797

IUPAC1-[5-[2-fluoro-5-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
SMILESCC(O)c1ccc(F)c(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N(C)CCO)cc43)nc2)c1
InChIInChI=1S/C26H27FN4O3/c1-16(33)17-4-6-22(27)20(11-17)19-13-28-25(29-14-19)31-15-26(7-8-26)21-5-3-18(12-23(21)31)24(34)30(2)9-10-32/h3-6,11-14,16,32-33H,7-10,15H2,1-2H3
InChIKeyIUSPZIAJDLBWEV-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.58
Rot. Bonds6

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

1-[5-[2-fluoro-5-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide (PubChem CID 118659797) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 1-[5-[2-fluoro-5-(1-hydroxyethyl)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-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
PubChem CID118659797
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name1-[5-[2-fluoro-5-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
SMILESCC(O)c1ccc(F)c(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N(C)CCO)cc43)nc2)c1
InChIInChI=1S/C26H27FN4O3/c1-16(33)17-4-6-22(27)20(11-17)19-13-28-25(29-14-19)31-15-26(7-8-26)21-5-3-18(12-23(21)31)24(34)30(2)9-10-32/h3-6,11-14,16,32-33H,7-10,15H2,1-2H3
InChIKeyIUSPZIAJDLBWEV-UHFFFAOYSA-N
XLogP3.58
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.58
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-hydroxyethyl)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-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide (CID 118659797) is 1-[5-[2-fluoro-5-(1-hydroxyethyl)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-hydroxyethyl)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-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide is CC(O)c1ccc(F)c(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N(C)CCO)cc43)nc2)c1.
What is the InChIKey of 1-[5-[2-fluoro-5-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide?
The InChIKey is IUSPZIAJDLBWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-16(33)17-4-6-22(27)20(11-17)19-13-28-25(29-14-19)31-15-26(7-8-26)21-5-3-18(12-23(21)31)24(34)30(2)9-10-32/h3-6,11-14,16,32-33H,7-10,15H2,1-2H3.
What are the key properties of 1-[5-[2-fluoro-5-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide?
1-[5-[2-fluoro-5-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide has a molecular weight of 462.53 g/mol, XLogP of 3.58, 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-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide is sourced from PubChem (CID 118659797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).