(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidine-2-carboxamide

C35H35FN8O2 — CID 135331279

IUPAC(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidine-2-carboxamide
SMILESCc1cn(-c2cc(CN3CCCC[C@H]3C(N)=O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)cn1
InChIInChI=1S/C35H35FN8O2/c1-22-6-7-26(17-31(22)42-35-38-13-12-30(41-35)25-8-10-27(36)11-9-25)34(46)40-28-15-24(16-29(18-28)44-19-23(2)39-21-44)20-43-14-4-3-5-32(43)33(37)45/h6-13,15-19,21,32H,3-5,14,20H2,1-2H3,(H2,37,45)(H,40,46)(H,38,41,42)/t32-/m0/s1
InChIKeyRLBSTAFRIPOFEZ-YTTGMZPUSA-N
MW618.72 g/mol
LogP5.92
Rot. Bonds9

About (2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidine-2-carboxamide

(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidine-2-carboxamide (PubChem CID 135331279) has the molecular formula C35H35FN8O2 and a molecular weight of 618.72 g/mol. Its IUPAC name is (2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidine-2-carboxamide
PubChem CID135331279
Molecular FormulaC35H35FN8O2
Molecular Weight618.72 g/mol
Exact Mass618.29
IUPAC Name(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidine-2-carboxamide
SMILESCc1cn(-c2cc(CN3CCCC[C@H]3C(N)=O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)cn1
InChIInChI=1S/C35H35FN8O2/c1-22-6-7-26(17-31(22)42-35-38-13-12-30(41-35)25-8-10-27(36)11-9-25)34(46)40-28-15-24(16-29(18-28)44-19-23(2)39-21-44)20-43-14-4-3-5-32(43)33(37)45/h6-13,15-19,21,32H,3-5,14,20H2,1-2H3,(H2,37,45)(H,40,46)(H,38,41,42)/t32-/m0/s1
InChIKeyRLBSTAFRIPOFEZ-YTTGMZPUSA-N
XLogP5.92
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidine-2-carboxamide (CID 135331279) is (2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidine-2-carboxamide is Cc1cn(-c2cc(CN3CCCC[C@H]3C(N)=O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)cn1.
What is the InChIKey of (2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidine-2-carboxamide?
The InChIKey is RLBSTAFRIPOFEZ-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H35FN8O2/c1-22-6-7-26(17-31(22)42-35-38-13-12-30(41-35)25-8-10-27(36)11-9-25)34(46)40-28-15-24(16-29(18-28)44-19-23(2)39-21-44)20-43-14-4-3-5-32(43)33(37)45/h6-13,15-19,21,32H,3-5,14,20H2,1-2H3,(H2,37,45)(H,40,46)(H,38,41,42)/t32-/m0/s1.
What are the key properties of (2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidine-2-carboxamide?
(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidine-2-carboxamide has a molecular weight of 618.72 g/mol, XLogP of 5.92, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidine-2-carboxamide is sourced from PubChem (CID 135331279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).