tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]piperazine-1-carboxylate

C26H34FN5O4 — CID 178150559

IUPACtert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ncc(NC(CN2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(C3CC3)cn2)cc1F
InChIInChI=1S/C26H34FN5O4/c1-26(2,3)36-25(34)32-11-9-31(10-12-32)16-22(21-8-7-18(14-28-21)17-5-6-17)30-19-13-20(27)23(29-15-19)24(33)35-4/h7-8,13-15,17,22,30H,5-6,9-12,16H2,1-4H3
InChIKeyZLCQJSNXBVGSSV-UHFFFAOYSA-N
MW499.59 g/mol
LogP3.99
Rot. Bonds7

About tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]piperazine-1-carboxylate (PubChem CID 178150559) has the molecular formula C26H34FN5O4 and a molecular weight of 499.59 g/mol. Its IUPAC name is tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]piperazine-1-carboxylate
PubChem CID178150559
Molecular FormulaC26H34FN5O4
Molecular Weight499.59 g/mol
Exact Mass499.26
IUPAC Nametert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ncc(NC(CN2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(C3CC3)cn2)cc1F
InChIInChI=1S/C26H34FN5O4/c1-26(2,3)36-25(34)32-11-9-31(10-12-32)16-22(21-8-7-18(14-28-21)17-5-6-17)30-19-13-20(27)23(29-15-19)24(33)35-4/h7-8,13-15,17,22,30H,5-6,9-12,16H2,1-4H3
InChIKeyZLCQJSNXBVGSSV-UHFFFAOYSA-N
XLogP3.99
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-fluoro-N-[(2S)-1-(2-oxospiro[1H-pyrido[3,2-d][1,3]oxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide
CID 166627575
Methyl 6-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)nicotinate
CID 24792970
methyl 5-[4-[(2S)-2-[(2-phenylacetyl)amino]-6-(prop-2-enoylamino)hexanoyl]piperazin-1-yl]pyridine-2-carboxylate
CID 145968505
5-(p-Fluorobenzylamino)-pyridine-2-carboxylic acid methyl ester
CID 12640162
US10513493, Example 25
CID 118302019
5-[4-[(2S)-2-[(2-phenylacetyl)amino]-6-(prop-2-enoylamino)hexanoyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 145969124
5-(m-Fluorobenzylamino)-pyridine-2-carboxylic acid methyl ester
CID 53773077
5-(N-carbomethoxy-N-p-fluorobenzylamino)-pyridine-2-carboxylic acid methyl ester
CID 54294099
tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(methoxymethyl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate
CID 58440274
1h-Pyrrolo[2,3-c]pyridine-5-carboxylic acid,1-[(4-fluorophenyl)methyl]-3-[(3-oxo-1-piperazinyl)methyl]-,methyl ester
CID 59855812
methyl 3-[4-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]-3-fluorophenyl]pyridine-2-carboxylate
CID 69150988
methyl 3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-fluorophenyl]pyridine-2-carboxylate
CID 69321782

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]piperazine-1-carboxylate (CID 178150559) is tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]piperazine-1-carboxylate is COC(=O)c1ncc(NC(CN2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(C3CC3)cn2)cc1F.
What is the InChIKey of tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]piperazine-1-carboxylate?
The InChIKey is ZLCQJSNXBVGSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O4/c1-26(2,3)36-25(34)32-11-9-31(10-12-32)16-22(21-8-7-18(14-28-21)17-5-6-17)30-19-13-20(27)23(29-15-19)24(33)35-4/h7-8,13-15,17,22,30H,5-6,9-12,16H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]piperazine-1-carboxylate has a molecular weight of 499.59 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 178150559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).