[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate

C29H33FN6O3 — CID 11284001

IUPAC[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate
SMILESCC1CCCCN1Cc1ccc(C(=O)Nc2ccc(OC(=O)N3CCN(c4ccc(F)cn4)CC3)nc2)cc1
InChIInChI=1S/C29H33FN6O3/c1-21-4-2-3-13-36(21)20-22-5-7-23(8-6-22)28(37)33-25-10-12-27(32-19-25)39-29(38)35-16-14-34(15-17-35)26-11-9-24(30)18-31-26/h5-12,18-19,21H,2-4,13-17,20H2,1H3,(H,33,37)
InChIKeyFEPSRPFOMUSMGP-UHFFFAOYSA-N
MW532.62 g/mol
LogP4.56
Rot. Bonds6

About [5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate

[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 11284001) has the molecular formula C29H33FN6O3 and a molecular weight of 532.62 g/mol. Its IUPAC name is [5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate
PubChem CID11284001
Molecular FormulaC29H33FN6O3
Molecular Weight532.62 g/mol
Exact Mass532.26
IUPAC Name[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate
SMILESCC1CCCCN1Cc1ccc(C(=O)Nc2ccc(OC(=O)N3CCN(c4ccc(F)cn4)CC3)nc2)cc1
InChIInChI=1S/C29H33FN6O3/c1-21-4-2-3-13-36(21)20-22-5-7-23(8-6-22)28(37)33-25-10-12-27(32-19-25)39-29(38)35-16-14-34(15-17-35)26-11-9-24(30)18-31-26/h5-12,18-19,21H,2-4,13-17,20H2,1H3,(H,33,37)
InChIKeyFEPSRPFOMUSMGP-UHFFFAOYSA-N
XLogP4.56
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of [5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate (CID 11284001) is [5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for [5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for [5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate is CC1CCCCN1Cc1ccc(C(=O)Nc2ccc(OC(=O)N3CCN(c4ccc(F)cn4)CC3)nc2)cc1.
What is the InChIKey of [5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is FEPSRPFOMUSMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O3/c1-21-4-2-3-13-36(21)20-22-5-7-23(8-6-22)28(37)33-25-10-12-27(32-19-25)39-29(38)35-16-14-34(15-17-35)26-11-9-24(30)18-31-26/h5-12,18-19,21H,2-4,13-17,20H2,1H3,(H,33,37).
What are the key properties of [5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate?
[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 532.62 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 11284001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).