3-tert-butyl-N-[5-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-2-fluoro-4-methylphenyl]pyrrolidine-1-carboxamide

C26H32FN5O — CID 159679084

IUPAC3-tert-butyl-N-[5-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-2-fluoro-4-methylphenyl]pyrrolidine-1-carboxamide
SMILESCCc1ncc2cc(-c3cc(NC(=O)N4CCC(C(C)(C)C)C4)c(F)cc3C)c(C)nc2n1
InChIInChI=1S/C26H32FN5O/c1-7-23-28-13-17-11-20(16(3)29-24(17)31-23)19-12-22(21(27)10-15(19)2)30-25(33)32-9-8-18(14-32)26(4,5)6/h10-13,18H,7-9,14H2,1-6H3,(H,30,33)
InChIKeyMUZIDUZZXMMEKN-UHFFFAOYSA-N
MW449.57 g/mol
LogP5.91
Rot. Bonds3

About 3-tert-butyl-N-[5-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-2-fluoro-4-methylphenyl]pyrrolidine-1-carboxamide

3-tert-butyl-N-[5-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-2-fluoro-4-methylphenyl]pyrrolidine-1-carboxamide (PubChem CID 159679084) has the molecular formula C26H32FN5O and a molecular weight of 449.57 g/mol. Its IUPAC name is 3-tert-butyl-N-[5-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-2-fluoro-4-methylphenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[5-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-2-fluoro-4-methylphenyl]pyrrolidine-1-carboxamide
PubChem CID159679084
Molecular FormulaC26H32FN5O
Molecular Weight449.57 g/mol
Exact Mass449.26
IUPAC Name3-tert-butyl-N-[5-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-2-fluoro-4-methylphenyl]pyrrolidine-1-carboxamide
SMILESCCc1ncc2cc(-c3cc(NC(=O)N4CCC(C(C)(C)C)C4)c(F)cc3C)c(C)nc2n1
InChIInChI=1S/C26H32FN5O/c1-7-23-28-13-17-11-20(16(3)29-24(17)31-23)19-12-22(21(27)10-15(19)2)30-25(33)32-9-8-18(14-32)26(4,5)6/h10-13,18H,7-9,14H2,1-6H3,(H,30,33)
InChIKeyMUZIDUZZXMMEKN-UHFFFAOYSA-N
XLogP5.91
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[5-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-2-fluoro-4-methylphenyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-tert-butyl-N-[5-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-2-fluoro-4-methylphenyl]pyrrolidine-1-carboxamide (CID 159679084) is 3-tert-butyl-N-[5-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-2-fluoro-4-methylphenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[5-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-2-fluoro-4-methylphenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[5-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-2-fluoro-4-methylphenyl]pyrrolidine-1-carboxamide is CCc1ncc2cc(-c3cc(NC(=O)N4CCC(C(C)(C)C)C4)c(F)cc3C)c(C)nc2n1.
What is the InChIKey of 3-tert-butyl-N-[5-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-2-fluoro-4-methylphenyl]pyrrolidine-1-carboxamide?
The InChIKey is MUZIDUZZXMMEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O/c1-7-23-28-13-17-11-20(16(3)29-24(17)31-23)19-12-22(21(27)10-15(19)2)30-25(33)32-9-8-18(14-32)26(4,5)6/h10-13,18H,7-9,14H2,1-6H3,(H,30,33).
What are the key properties of 3-tert-butyl-N-[5-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-2-fluoro-4-methylphenyl]pyrrolidine-1-carboxamide?
3-tert-butyl-N-[5-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-2-fluoro-4-methylphenyl]pyrrolidine-1-carboxamide has a molecular weight of 449.57 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[5-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-2-fluoro-4-methylphenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 159679084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).