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

C28H30FN5O3 — CID 129282298

IUPAC1-[5-(2-fluoro-5-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide
SMILESCN(CCO)C(=O)c1ccc2c(c1)N(c1ncc(-c3cc(N4CCCC4)ccc3F)cn1)CC21COC1
InChIInChI=1S/C28H30FN5O3/c1-32(10-11-35)26(36)19-4-6-23-25(12-19)34(16-28(23)17-37-18-28)27-30-14-20(15-31-27)22-13-21(5-7-24(22)29)33-8-2-3-9-33/h4-7,12-15,35H,2-3,8-11,16-18H2,1H3
InChIKeyJLPINULMQRVDHM-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.37
Rot. Bonds6

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

1-[5-(2-fluoro-5-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide (PubChem CID 129282298) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 1-[5-(2-fluoro-5-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide.

Molecular Properties

Compound Name1-[5-(2-fluoro-5-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide
PubChem CID129282298
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name1-[5-(2-fluoro-5-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide
SMILESCN(CCO)C(=O)c1ccc2c(c1)N(c1ncc(-c3cc(N4CCCC4)ccc3F)cn1)CC21COC1
InChIInChI=1S/C28H30FN5O3/c1-32(10-11-35)26(36)19-4-6-23-25(12-19)34(16-28(23)17-37-18-28)27-30-14-20(15-31-27)22-13-21(5-7-24(22)29)33-8-2-3-9-33/h4-7,12-15,35H,2-3,8-11,16-18H2,1H3
InChIKeyJLPINULMQRVDHM-UHFFFAOYSA-N
XLogP3.37
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluoro-5-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide?
The IUPAC name of 1-[5-(2-fluoro-5-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide (CID 129282298) is 1-[5-(2-fluoro-5-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide.
What is the SMILES notation for 1-[5-(2-fluoro-5-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide?
The canonical SMILES for 1-[5-(2-fluoro-5-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide is CN(CCO)C(=O)c1ccc2c(c1)N(c1ncc(-c3cc(N4CCCC4)ccc3F)cn1)CC21COC1.
What is the InChIKey of 1-[5-(2-fluoro-5-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide?
The InChIKey is JLPINULMQRVDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-32(10-11-35)26(36)19-4-6-23-25(12-19)34(16-28(23)17-37-18-28)27-30-14-20(15-31-27)22-13-21(5-7-24(22)29)33-8-2-3-9-33/h4-7,12-15,35H,2-3,8-11,16-18H2,1H3.
What are the key properties of 1-[5-(2-fluoro-5-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide?
1-[5-(2-fluoro-5-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluoro-5-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide is sourced from PubChem (CID 129282298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).