tert-butyl 4-[5-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-1,4-dihydro-1,8-naphthyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C30H38FN5O2 — CID 143483412

IUPACtert-butyl 4-[5-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-1,4-dihydro-1,8-naphthyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCN1CCC(c2cc(Nc3ccnc4c3CC=C(C3=CCN(C(=O)OC(C)(C)C)CC3)N4)ccc2F)CC1
InChIInChI=1S/C30H38FN5O2/c1-30(2,3)38-29(37)36-17-12-21(13-18-36)26-8-6-23-27(9-14-32-28(23)34-26)33-22-5-7-25(31)24(19-22)20-10-15-35(4)16-11-20/h5,7-9,12,14,19-20H,6,10-11,13,15-18H2,1-4H3,(H2,32,33,34)
InChIKeyRCITUSLVYJDCSR-UHFFFAOYSA-N
MW519.67 g/mol
LogP6.19
Rot. Bonds4

About tert-butyl 4-[5-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-1,4-dihydro-1,8-naphthyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-1,4-dihydro-1,8-naphthyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 143483412) has the molecular formula C30H38FN5O2 and a molecular weight of 519.67 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-1,4-dihydro-1,8-naphthyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-1,4-dihydro-1,8-naphthyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID143483412
Molecular FormulaC30H38FN5O2
Molecular Weight519.67 g/mol
Exact Mass519.30
IUPAC Nametert-butyl 4-[5-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-1,4-dihydro-1,8-naphthyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCN1CCC(c2cc(Nc3ccnc4c3CC=C(C3=CCN(C(=O)OC(C)(C)C)CC3)N4)ccc2F)CC1
InChIInChI=1S/C30H38FN5O2/c1-30(2,3)38-29(37)36-17-12-21(13-18-36)26-8-6-23-27(9-14-32-28(23)34-26)33-22-5-7-25(31)24(19-22)20-10-15-35(4)16-11-20/h5,7-9,12,14,19-20H,6,10-11,13,15-18H2,1-4H3,(H2,32,33,34)
InChIKeyRCITUSLVYJDCSR-UHFFFAOYSA-N
XLogP6.19
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[5-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-1,4-dihydro-1,8-naphthyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(4-Isopropylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 10023408
4-(3-Methyl-pyridin-2-yl)-piperazine-1-carboxylic acid (4-isopropyl-phenyl)-amide
CID 10268755
N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-4-yl]acetamide
CID 22605927
(S)-N-(4-fluorobenzyl)-N-(2-(1-phenylethylamino)pyridin-4-yl)acetamide
CID 46886501
N-(4-propan-2-ylphenyl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxamide
CID 132261418
4-(3-Ethyl-pyridin-2-yl)-piperazine-1-carboxylic acid (4-isopropyl-phenyl)-amide
CID 44346504
4-(3-Difluoromethyl-pyridin-2-yl)-piperazine-1-carboxylic acid (4-isopropyl-phenyl)-amide
CID 44346689
Tert-butyl 4-[2-[[(4-fluorophenyl)-[2-(propan-2-ylamino)pyrimidin-4-yl]carbamoyl]amino]ethyl]piperazine-1-carboxylate
CID 44413065
N-(3-ethylphenyl)-4-(2-fluorophenyl)-2-(pyridin-3-yl)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 54580548
tert-butyl N-[4-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]carbamate
CID 145975537
N-[4-(propan-2-yl)phenyl]-4-(pyridin-2-yl)piperazine-1-carboxamide
CID 17381530
[2-(3,4-Dihydro-2(1h)-isoquinolinyl)-4-pyridinyl]carbamic acid ethyl ester
CID 44380479

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-1,4-dihydro-1,8-naphthyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-1,4-dihydro-1,8-naphthyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 143483412) is tert-butyl 4-[5-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-1,4-dihydro-1,8-naphthyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-1,4-dihydro-1,8-naphthyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-1,4-dihydro-1,8-naphthyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CN1CCC(c2cc(Nc3ccnc4c3CC=C(C3=CCN(C(=O)OC(C)(C)C)CC3)N4)ccc2F)CC1.
What is the InChIKey of tert-butyl 4-[5-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-1,4-dihydro-1,8-naphthyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is RCITUSLVYJDCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN5O2/c1-30(2,3)38-29(37)36-17-12-21(13-18-36)26-8-6-23-27(9-14-32-28(23)34-26)33-22-5-7-25(31)24(19-22)20-10-15-35(4)16-11-20/h5,7-9,12,14,19-20H,6,10-11,13,15-18H2,1-4H3,(H2,32,33,34).
What are the key properties of tert-butyl 4-[5-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-1,4-dihydro-1,8-naphthyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-1,4-dihydro-1,8-naphthyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 519.67 g/mol, XLogP of 6.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-1,4-dihydro-1,8-naphthyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 143483412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).