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

C30H35FN6O3 — CID 11353309

IUPAC[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate
SMILESCCC1CCCCN1Cc1ccc(C(=O)Nc2ccc(OC(=O)N3CCN(c4ccc(F)cn4)CC3)nc2)cc1
InChIInChI=1S/C30H35FN6O3/c1-2-26-5-3-4-14-37(26)21-22-6-8-23(9-7-22)29(38)34-25-11-13-28(33-20-25)40-30(39)36-17-15-35(16-18-36)27-12-10-24(31)19-32-27/h6-13,19-20,26H,2-5,14-18,21H2,1H3,(H,34,38)
InChIKeyRBGSKSCYYWONJW-UHFFFAOYSA-N
MW546.65 g/mol
LogP4.95
Rot. Bonds7

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

[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 11353309) has the molecular formula C30H35FN6O3 and a molecular weight of 546.65 g/mol. Its IUPAC name is [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate
PubChem CID11353309
Molecular FormulaC30H35FN6O3
Molecular Weight546.65 g/mol
Exact Mass546.28
IUPAC Name[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate
SMILESCCC1CCCCN1Cc1ccc(C(=O)Nc2ccc(OC(=O)N3CCN(c4ccc(F)cn4)CC3)nc2)cc1
InChIInChI=1S/C30H35FN6O3/c1-2-26-5-3-4-14-37(26)21-22-6-8-23(9-7-22)29(38)34-25-11-13-28(33-20-25)40-30(39)36-17-15-35(16-18-36)27-12-10-24(31)19-32-27/h6-13,19-20,26H,2-5,14-18,21H2,1H3,(H,34,38)
InChIKeyRBGSKSCYYWONJW-UHFFFAOYSA-N
XLogP4.95
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate (CID 11353309) is [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate is CCC1CCCCN1Cc1ccc(C(=O)Nc2ccc(OC(=O)N3CCN(c4ccc(F)cn4)CC3)nc2)cc1.
What is the InChIKey of [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is RBGSKSCYYWONJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6O3/c1-2-26-5-3-4-14-37(26)21-22-6-8-23(9-7-22)29(38)34-25-11-13-28(33-20-25)40-30(39)36-17-15-35(16-18-36)27-12-10-24(31)19-32-27/h6-13,19-20,26H,2-5,14-18,21H2,1H3,(H,34,38).
What are the key properties of [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate?
[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 546.65 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 11353309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).