tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C27H32F2N6O2 — CID 58230648

IUPACtert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(CCNc3cccc(NCC(F)(F)c4ccccn4)n3)nc21
InChIInChI=1S/C27H32F2N6O2/c1-26(2,3)37-25(36)35-17-7-8-19-12-13-20(33-24(19)35)14-16-31-22-10-6-11-23(34-22)32-18-27(28,29)21-9-4-5-15-30-21/h4-6,9-13,15H,7-8,14,16-18H2,1-3H3,(H2,31,32,34)
InChIKeyHFRFEGDOHMWKOI-UHFFFAOYSA-N
MW510.59 g/mol
LogP5.42
Rot. Bonds8

About tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 58230648) has the molecular formula C27H32F2N6O2 and a molecular weight of 510.59 g/mol. Its IUPAC name is tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID58230648
Molecular FormulaC27H32F2N6O2
Molecular Weight510.59 g/mol
Exact Mass510.26
IUPAC Nametert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(CCNc3cccc(NCC(F)(F)c4ccccn4)n3)nc21
InChIInChI=1S/C27H32F2N6O2/c1-26(2,3)37-25(36)35-17-7-8-19-12-13-20(33-24(19)35)14-16-31-22-10-6-11-23(34-22)32-18-27(28,29)21-9-4-5-15-30-21/h4-6,9-13,15H,7-8,14,16-18H2,1-3H3,(H2,31,32,34)
InChIKeyHFRFEGDOHMWKOI-UHFFFAOYSA-N
XLogP5.42
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90415637
(4R)-4-[(1R)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 145954559
1-[[2-(4-Methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]-3-quinolin-5-ylurea
CID 71237040
1-Isoquinolin-8-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237098
1-Isoquinolin-5-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237326
1,6-Naphthyridine 28
CID 5330138
1,6-Naphthyridine 31
CID 5330141
4-(3-Pyridin-4-yl-[2,6]naphthyridin-1-yl)piperazin-2-one
CID 25113050
1-[3-(2-Cyclohexylaminopyridin-4-yl)[2,6]naphthyridin-1-yl]piperidine-4-carboxylic Acid Methylamide
CID 46900234
N-phenyl-2-pyridin-4-yl-4-(2-pyridin-2-ylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 50944015
6-(2-piperazin-1-ylpyridin-4-yl)-N-[4-(trifluoromethyl)pyridin-2-yl]pyridin-2-amine
CID 56947357
6-[2-(4-aminopiperidin-1-yl)-4-pyridinyl]-N-(4-methyl-2-pyridinyl)pyridin-2-amine
CID 56949221

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 58230648) is tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCCc2ccc(CCNc3cccc(NCC(F)(F)c4ccccn4)n3)nc21.
What is the InChIKey of tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is HFRFEGDOHMWKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O2/c1-26(2,3)37-25(36)35-17-7-8-19-12-13-20(33-24(19)35)14-16-31-22-10-6-11-23(34-22)32-18-27(28,29)21-9-4-5-15-30-21/h4-6,9-13,15H,7-8,14,16-18H2,1-3H3,(H2,31,32,34).
What are the key properties of tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 510.59 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-[[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 58230648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).