tert-butyl N-[[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate

C31H39FN6O3 — CID 59740863

IUPACtert-butyl N-[[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ccc(C(=O)NCc3cccnc3)c(NCCc3cccc(F)c3)n2)CC1
InChIInChI=1S/C31H39FN6O3/c1-31(2,3)41-30(40)36-20-23-12-16-38(17-13-23)27-10-9-26(29(39)35-21-24-7-5-14-33-19-24)28(37-27)34-15-11-22-6-4-8-25(32)18-22/h4-10,14,18-19,23H,11-13,15-17,20-21H2,1-3H3,(H,34,37)(H,35,39)(H,36,40)
InChIKeyZCOOGRZHZYMIIN-UHFFFAOYSA-N
MW562.69 g/mol
LogP4.94
Rot. Bonds10

About tert-butyl N-[[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate (PubChem CID 59740863) has the molecular formula C31H39FN6O3 and a molecular weight of 562.69 g/mol. Its IUPAC name is tert-butyl N-[[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate
PubChem CID59740863
Molecular FormulaC31H39FN6O3
Molecular Weight562.69 g/mol
Exact Mass562.31
IUPAC Nametert-butyl N-[[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ccc(C(=O)NCc3cccnc3)c(NCCc3cccc(F)c3)n2)CC1
InChIInChI=1S/C31H39FN6O3/c1-31(2,3)41-30(40)36-20-23-12-16-38(17-13-23)27-10-9-26(29(39)35-21-24-7-5-14-33-19-24)28(37-27)34-15-11-22-6-4-8-25(32)18-22/h4-10,14,18-19,23H,11-13,15-17,20-21H2,1-3H3,(H,34,37)(H,35,39)(H,36,40)
InChIKeyZCOOGRZHZYMIIN-UHFFFAOYSA-N
XLogP4.94
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.69
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate with MolForge

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Related Compounds

(2-((3-Methylbutyl)amino)-3-pyridinyl)(4-(phenylmethyl)-1-piperazinyl)methanone
CID 50922681
4-[(2-carbamoylphenyl)amino]-6-[(5-fluoropyridin-2-yl)amino]-N-methylpyridine-3-carboxamide
CID 118473558
N,N-dimethyl-2-[3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10645210
N,N-dimethyl-2-[3-[4-(2-propylphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10764021
6-[4-(1-Propanoylpiperidin-4-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridine-3-carboxamide
CID 67502257
N-phenyl-2-[(2-phenylethyl)amino]nicotinamide
CID 714469
6-(4-benzylpiperidin-1-yl)-N-cyclopropylpyridine-3-carboxamide
CID 44527525
Nevirapin 2,4-Disubstituted deriv. 12a
CID 464562
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(6-methylpyridin-2-yl)nicotinamide
CID 49800159
1-(5-Carbamoylpyridin-2-yl)piperidin-4-yl 4-isopropylpiperazine-1-carboxylate
CID 71533679
2-[3-[4-(2-cyclopropylphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10621397
N,N-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10833725

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate (CID 59740863) is tert-butyl N-[[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(c2ccc(C(=O)NCc3cccnc3)c(NCCc3cccc(F)c3)n2)CC1.
What is the InChIKey of tert-butyl N-[[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate?
The InChIKey is ZCOOGRZHZYMIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6O3/c1-31(2,3)41-30(40)36-20-23-12-16-38(17-13-23)27-10-9-26(29(39)35-21-24-7-5-14-33-19-24)28(37-27)34-15-11-22-6-4-8-25(32)18-22/h4-10,14,18-19,23H,11-13,15-17,20-21H2,1-3H3,(H,34,37)(H,35,39)(H,36,40).
What are the key properties of tert-butyl N-[[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 562.69 g/mol, XLogP of 4.94, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 59740863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).