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

C27H29FN4O3 — CID 118659981

IUPAC1-[5-[2-fluoro-5-(2-hydroxypropan-2-yl)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(C(C)(C)O)ccc3F)cn1)CC21CC1
InChIInChI=1S/C27H29FN4O3/c1-26(2,35)19-5-7-22(28)20(13-19)18-14-29-25(30-15-18)32-16-27(8-9-27)21-6-4-17(12-23(21)32)24(34)31(3)10-11-33/h4-7,12-15,33,35H,8-11,16H2,1-3H3
InChIKeyANYKWBRXZNPBLU-UHFFFAOYSA-N
MW476.55 g/mol
LogP3.76
Rot. Bonds6

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

1-[5-[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide (PubChem CID 118659981) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is 1-[5-[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide.

Molecular Properties

Compound Name1-[5-[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
PubChem CID118659981
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC Name1-[5-[2-fluoro-5-(2-hydroxypropan-2-yl)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(C(C)(C)O)ccc3F)cn1)CC21CC1
InChIInChI=1S/C27H29FN4O3/c1-26(2,35)19-5-7-22(28)20(13-19)18-14-29-25(30-15-18)32-16-27(8-9-27)21-6-4-17(12-23(21)32)24(34)31(3)10-11-33/h4-7,12-15,33,35H,8-11,16H2,1-3H3
InChIKeyANYKWBRXZNPBLU-UHFFFAOYSA-N
XLogP3.76
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.76
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-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide (CID 118659981) is 1-[5-[2-fluoro-5-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)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(C(C)(C)O)ccc3F)cn1)CC21CC1.
What is the InChIKey of 1-[5-[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide?
The InChIKey is ANYKWBRXZNPBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-26(2,35)19-5-7-22(28)20(13-19)18-14-29-25(30-15-18)32-16-27(8-9-27)21-6-4-17(12-23(21)32)24(34)31(3)10-11-33/h4-7,12-15,33,35H,8-11,16H2,1-3H3.
What are the key properties of 1-[5-[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide?
1-[5-[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide has a molecular weight of 476.55 g/mol, XLogP of 3.76, 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-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide is sourced from PubChem (CID 118659981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).