(3S)-N-[(5-bromo-2-fluorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide

C26H29BrFN5O4 — CID 54596951

IUPAC(3S)-N-[(5-bromo-2-fluorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cc(Br)ccc4F)C3)n2)cc(OC)c1OC
InChIInChI=1S/C26H29BrFN5O4/c1-35-21-12-19(13-22(36-2)24(21)37-3)31-26-29-9-8-23(32-26)33-10-4-5-16(15-33)25(34)30-14-17-11-18(27)6-7-20(17)28/h6-9,11-13,16H,4-5,10,14-15H2,1-3H3,(H,30,34)(H,29,31,32)/t16-/m0/s1
InChIKeyKTLVSDFWQZJDOD-INIZCTEOSA-N
MW574.45 g/mol
LogP4.68
Rot. Bonds9

About (3S)-N-[(5-bromo-2-fluorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide

(3S)-N-[(5-bromo-2-fluorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 54596951) has the molecular formula C26H29BrFN5O4 and a molecular weight of 574.45 g/mol. Its IUPAC name is (3S)-N-[(5-bromo-2-fluorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(5-bromo-2-fluorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID54596951
Molecular FormulaC26H29BrFN5O4
Molecular Weight574.45 g/mol
Exact Mass573.14
IUPAC Name(3S)-N-[(5-bromo-2-fluorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cc(Br)ccc4F)C3)n2)cc(OC)c1OC
InChIInChI=1S/C26H29BrFN5O4/c1-35-21-12-19(13-22(36-2)24(21)37-3)31-26-29-9-8-23(32-26)33-10-4-5-16(15-33)25(34)30-14-17-11-18(27)6-7-20(17)28/h6-9,11-13,16H,4-5,10,14-15H2,1-3H3,(H,30,34)(H,29,31,32)/t16-/m0/s1
InChIKeyKTLVSDFWQZJDOD-INIZCTEOSA-N
XLogP4.68
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.45
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(5-bromo-2-fluorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(5-bromo-2-fluorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide (CID 54596951) is (3S)-N-[(5-bromo-2-fluorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(5-bromo-2-fluorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(5-bromo-2-fluorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide is COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cc(Br)ccc4F)C3)n2)cc(OC)c1OC.
What is the InChIKey of (3S)-N-[(5-bromo-2-fluorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is KTLVSDFWQZJDOD-INIZCTEOSA-N. The full InChI is InChI=1S/C26H29BrFN5O4/c1-35-21-12-19(13-22(36-2)24(21)37-3)31-26-29-9-8-23(32-26)33-10-4-5-16(15-33)25(34)30-14-17-11-18(27)6-7-20(17)28/h6-9,11-13,16H,4-5,10,14-15H2,1-3H3,(H,30,34)(H,29,31,32)/t16-/m0/s1.
What are the key properties of (3S)-N-[(5-bromo-2-fluorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
(3S)-N-[(5-bromo-2-fluorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 574.45 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(5-bromo-2-fluorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 54596951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).