KPPDEWRFGXRDID-DEOSSOPVSA-N

C₃₁H₄₁F₃N₁₀O₂ — CID 146217917

About KPPDEWRFGXRDID-DEOSSOPVSA-N

KPPDEWRFGXRDID-DEOSSOPVSA-N (PubChem CID 146217917) has the molecular formula C₃₁H₄₁F₃N₁₀O₂ and a molecular weight of 642.73 g/mol. Its IUPAC name is (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-[2-(diaminomethylideneamino)ethylamino]-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: KPPDEWRFGXRDID-DEOSSOPVSA-N
• PubChem CID: 146217917
• Molecular Formula: C₃₁H₄₁F₃N₁₀O₂
• Molecular Weight: 642.73 g/mol
• Exact Mass: 642.34
• IUPAC Name: (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-[2-(diaminomethylideneamino)ethylamino]-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
• SMILES: N#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCCC(=O)NCCN=C(N)N)CC3)nc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C31H41F3N10O2/c32-31(33,34)29-41-25(43-17-11-21(12-18-43)3-1-5-27(45)38-14-15-40-30(36)37)19-26(42-29)44-16-2-4-24(44)28(46)39-13-10-22-6-8-23(20-35)9-7-22/h6-9,19,21,24H,1-5,10-18H2,(H,38,45)(H,39,46)(H4,36,37,40)/t24-/m0/s1
• InChIKey: KPPDEWRFGXRDID-DEOSSOPVSA-N
• XLogP: 2.47
• TPSA: 178.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.73
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of KPPDEWRFGXRDID-DEOSSOPVSA-N?

The IUPAC name of KPPDEWRFGXRDID-DEOSSOPVSA-N (CID 146217917) is (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-[2-(diaminomethylideneamino)ethylamino]-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for KPPDEWRFGXRDID-DEOSSOPVSA-N?

The canonical SMILES for KPPDEWRFGXRDID-DEOSSOPVSA-N is N#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCCC(=O)NCCN=C(N)N)CC3)nc(C(F)(F)F)n2)cc1.

What is the InChIKey of KPPDEWRFGXRDID-DEOSSOPVSA-N?

The InChIKey is KPPDEWRFGXRDID-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H41F3N10O2/c32-31(33,34)29-41-25(43-17-11-21(12-18-43)3-1-5-27(45)38-14-15-40-30(36)37)19-26(42-29)44-16-2-4-24(44)28(46)39-13-10-22-6-8-23(20-35)9-7-22/h6-9,19,21,24H,1-5,10-18H2,(H,38,45)(H,39,46)(H4,36,37,40)/t24-/m0/s1.

What are the key properties of KPPDEWRFGXRDID-DEOSSOPVSA-N?

KPPDEWRFGXRDID-DEOSSOPVSA-N has a molecular weight of 642.73 g/mol, XLogP of 2.47, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for KPPDEWRFGXRDID-DEOSSOPVSA-N is sourced from PubChem (CID 146217917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146217917 — identifiers, structure, computed properties (public domain)

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