propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-2-pyridinyl]methyl]piperazin-1-yl]pyridine-3-carboxylate

C29H35ClFN5O2 — CID 67322936

IUPACpropan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-2-pyridinyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCN(Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)nc1)Cc1c(F)cccc1Cl
InChIInChI=1S/C29H35ClFN5O2/c1-4-34(20-25-26(30)8-5-9-27(25)31)18-22-10-11-23(33-17-22)19-35-13-15-36(16-14-35)28-24(7-6-12-32-28)29(37)38-21(2)3/h5-12,17,21H,4,13-16,18-20H2,1-3H3
InChIKeyIWTFTHXRPSRPKT-UHFFFAOYSA-N
MW540.08 g/mol
LogP5.18
Rot. Bonds10

About propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-2-pyridinyl]methyl]piperazin-1-yl]pyridine-3-carboxylate

propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-2-pyridinyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 67322936) has the molecular formula C29H35ClFN5O2 and a molecular weight of 540.08 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-2-pyridinyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-2-pyridinyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID67322936
Molecular FormulaC29H35ClFN5O2
Molecular Weight540.08 g/mol
Exact Mass539.25
IUPAC Namepropan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-2-pyridinyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCN(Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)nc1)Cc1c(F)cccc1Cl
InChIInChI=1S/C29H35ClFN5O2/c1-4-34(20-25-26(30)8-5-9-27(25)31)18-22-10-11-23(33-17-22)19-35-13-15-36(16-14-35)28-24(7-6-12-32-28)29(37)38-21(2)3/h5-12,17,21H,4,13-16,18-20H2,1-3H3
InChIKeyIWTFTHXRPSRPKT-UHFFFAOYSA-N
XLogP5.18
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.08
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-2-pyridinyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-2-pyridinyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 67322936) is propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-2-pyridinyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-2-pyridinyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-2-pyridinyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is CCN(Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)nc1)Cc1c(F)cccc1Cl.
What is the InChIKey of propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-2-pyridinyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is IWTFTHXRPSRPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClFN5O2/c1-4-34(20-25-26(30)8-5-9-27(25)31)18-22-10-11-23(33-17-22)19-35-13-15-36(16-14-35)28-24(7-6-12-32-28)29(37)38-21(2)3/h5-12,17,21H,4,13-16,18-20H2,1-3H3.
What are the key properties of propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-2-pyridinyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-2-pyridinyl]methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 540.08 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-2-pyridinyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67322936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).