3-[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-pyridinyl]propanoic acid

C19H28FN3O4 — CID 146452028

IUPAC3-[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-pyridinyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2cc(F)cnc2CCC(=O)O)CC1
InChIInChI=1S/C19H28FN3O4/c1-19(2,3)27-18(26)23-14-6-4-13(5-7-14)22-16-10-12(20)11-21-15(16)8-9-17(24)25/h10-11,13-14,22H,4-9H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyBYHXFNFFDLORHV-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.49
Rot. Bonds6

About 3-[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-pyridinyl]propanoic acid

3-[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-pyridinyl]propanoic acid (PubChem CID 146452028) has the molecular formula C19H28FN3O4 and a molecular weight of 381.45 g/mol. Its IUPAC name is 3-[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-pyridinyl]propanoic acid
PubChem CID146452028
Molecular FormulaC19H28FN3O4
Molecular Weight381.45 g/mol
Exact Mass381.21
IUPAC Name3-[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-pyridinyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2cc(F)cnc2CCC(=O)O)CC1
InChIInChI=1S/C19H28FN3O4/c1-19(2,3)27-18(26)23-14-6-4-13(5-7-14)22-16-10-12(20)11-21-15(16)8-9-17(24)25/h10-11,13-14,22H,4-9H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyBYHXFNFFDLORHV-UHFFFAOYSA-N
XLogP3.49
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-pyridinyl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[4-[[2-(ethylamino)-5-fluoro-3-pyridinyl]amino]cyclohexyl]carbamate;ethane
CID 145414377
tert-butyl N-[4-[(5-amino-2-chloro-4-pyridinyl)amino]cyclohexyl]carbamate
CID 163220169
tert-butyl N-[4-[3-[5-fluoro-2-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-3-oxopropyl]cyclohexyl]carbamate
CID 70293452
tert-butyl N-[4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexyl]carbamate
CID 142991989
tert-butyl N-[4-[(5-ethenylpyrimidin-2-yl)amino]cyclohexyl]carbamate
CID 146882600
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoic acid
CID 169159895
tert-butyl N-[4-[(4-methyl-3-pyridinyl)amino]cyclohexyl]carbamate
CID 103715526
tert-butyl N-[3-(2-chloro-5-fluoroanilino)cyclopentyl]carbamate
CID 107527251
tert-butyl N-[4-(2-hydroxyanilino)cyclohexyl]carbamate
CID 90064993
tert-butyl N-[4-(3-chloro-2-fluoroanilino)cyclohexyl]carbamate
CID 103715400
tert-butyl N-[3-[(5-fluoro-2-pyridinyl)oxy]cyclobutyl]carbamate
CID 175870913
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid
CID 58082225

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-pyridinyl]propanoic acid (CID 146452028) is 3-[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-pyridinyl]propanoic acid is CC(C)(C)OC(=O)NC1CCC(Nc2cc(F)cnc2CCC(=O)O)CC1.
What is the InChIKey of 3-[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-pyridinyl]propanoic acid?
The InChIKey is BYHXFNFFDLORHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O4/c1-19(2,3)27-18(26)23-14-6-4-13(5-7-14)22-16-10-12(20)11-21-15(16)8-9-17(24)25/h10-11,13-14,22H,4-9H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of 3-[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-pyridinyl]propanoic acid?
3-[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-pyridinyl]propanoic acid has a molecular weight of 381.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 146452028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).