propan-2-yl 4-[3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]propyl]piperazine-1-carboxylate

C24H32FN5O3 — CID 66676625

IUPACpropan-2-yl 4-[3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]propyl]piperazine-1-carboxylate
SMILESCc1ccc(NC(=O)Nc2cc(F)cc(CCCN3CCN(C(=O)OC(C)C)CC3)c2)cn1
InChIInChI=1S/C24H32FN5O3/c1-17(2)33-24(32)30-11-9-29(10-12-30)8-4-5-19-13-20(25)15-22(14-19)28-23(31)27-21-7-6-18(3)26-16-21/h6-7,13-17H,4-5,8-12H2,1-3H3,(H2,27,28,31)
InChIKeyXWADJMJNDFRXCS-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.27
Rot. Bonds7

About propan-2-yl 4-[3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]propyl]piperazine-1-carboxylate

propan-2-yl 4-[3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]propyl]piperazine-1-carboxylate (PubChem CID 66676625) has the molecular formula C24H32FN5O3 and a molecular weight of 457.55 g/mol. Its IUPAC name is propan-2-yl 4-[3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]propyl]piperazine-1-carboxylate
PubChem CID66676625
Molecular FormulaC24H32FN5O3
Molecular Weight457.55 g/mol
Exact Mass457.25
IUPAC Namepropan-2-yl 4-[3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]propyl]piperazine-1-carboxylate
SMILESCc1ccc(NC(=O)Nc2cc(F)cc(CCCN3CCN(C(=O)OC(C)C)CC3)c2)cn1
InChIInChI=1S/C24H32FN5O3/c1-17(2)33-24(32)30-11-9-29(10-12-30)8-4-5-19-13-20(25)15-22(14-19)28-23(31)27-21-7-6-18(3)26-16-21/h6-7,13-17H,4-5,8-12H2,1-3H3,(H2,27,28,31)
InChIKeyXWADJMJNDFRXCS-UHFFFAOYSA-N
XLogP4.27
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 4-[3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]propyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676996
4-[3-[3-fluoro-5-(pyridin-3-ylcarbamoylamino)phenyl]propyl]piperazine-1-carboxylic acid
CID 68542803
1-[3-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 11667339
1-[3-fluoro-5-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 11660722
1-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-fluorophenyl]-3-pyridin-3-ylurea
CID 66677011
4-[1-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylic acid
CID 68971267
1-[3-fluoro-5-(pyrrol-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 142687518
1-[3-[2-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66677091
methyl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]piperazine-1-carboxylate
CID 66676183
methyl N-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-N-methylcarbamate
CID 11709959
methyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 66546214
propan-2-yl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-4-fluorophenyl]methyl]piperazine-1-carboxylate
CID 66676670

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]propyl]piperazine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]propyl]piperazine-1-carboxylate (CID 66676625) is propan-2-yl 4-[3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]propyl]piperazine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]propyl]piperazine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]propyl]piperazine-1-carboxylate is Cc1ccc(NC(=O)Nc2cc(F)cc(CCCN3CCN(C(=O)OC(C)C)CC3)c2)cn1.
What is the InChIKey of propan-2-yl 4-[3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]propyl]piperazine-1-carboxylate?
The InChIKey is XWADJMJNDFRXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O3/c1-17(2)33-24(32)30-11-9-29(10-12-30)8-4-5-19-13-20(25)15-22(14-19)28-23(31)27-21-7-6-18(3)26-16-21/h6-7,13-17H,4-5,8-12H2,1-3H3,(H2,27,28,31).
What are the key properties of propan-2-yl 4-[3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]propyl]piperazine-1-carboxylate?
propan-2-yl 4-[3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]propyl]piperazine-1-carboxylate has a molecular weight of 457.55 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 66676625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).