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

C27H36FN5O4 — CID 178150067

IUPACtert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1ncc(NC(CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2ccc(C3CC3)cn2)cc1F
InChIInChI=1S/C27H36FN5O4/c1-17-15-32(10-11-33(17)26(35)37-27(2,3)4)16-23(22-9-8-19(13-29-22)18-6-7-18)31-20-12-21(28)24(30-14-20)25(34)36-5/h8-9,12-14,17-18,23,31H,6-7,10-11,15-16H2,1-5H3/t17-,23?/m1/s1
InChIKeyAPRFUOKRLOOQKB-LIXIDFRTSA-N
MW513.61 g/mol
LogP4.37
Rot. Bonds7

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

tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 178150067) has the molecular formula C27H36FN5O4 and a molecular weight of 513.61 g/mol. Its IUPAC name is tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]-2-methylpiperazine-1-carboxylate
PubChem CID178150067
Molecular FormulaC27H36FN5O4
Molecular Weight513.61 g/mol
Exact Mass513.28
IUPAC Nametert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1ncc(NC(CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2ccc(C3CC3)cn2)cc1F
InChIInChI=1S/C27H36FN5O4/c1-17-15-32(10-11-33(17)26(35)37-27(2,3)4)16-23(22-9-8-19(13-29-22)18-6-7-18)31-20-12-21(28)24(30-14-20)25(34)36-5/h8-9,12-14,17-18,23,31H,6-7,10-11,15-16H2,1-5H3/t17-,23?/m1/s1
InChIKeyAPRFUOKRLOOQKB-LIXIDFRTSA-N
XLogP4.37
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]-2-methylpiperazine-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 (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]-2-methylpiperazine-1-carboxylate (CID 178150067) is tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]-2-methylpiperazine-1-carboxylate is COC(=O)c1ncc(NC(CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2ccc(C3CC3)cn2)cc1F.
What is the InChIKey of tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is APRFUOKRLOOQKB-LIXIDFRTSA-N. The full InChI is InChI=1S/C27H36FN5O4/c1-17-15-32(10-11-33(17)26(35)37-27(2,3)4)16-23(22-9-8-19(13-29-22)18-6-7-18)31-20-12-21(28)24(30-14-20)25(34)36-5/h8-9,12-14,17-18,23,31H,6-7,10-11,15-16H2,1-5H3/t17-,23?/m1/s1.
What are the key properties of tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 513.61 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]ethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178150067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).