tert-butyl N-[1-[3-[[6-(5,7-difluoroquinolin-6-yl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate

C31H33F3N6O2 — CID 145199475

IUPACtert-butyl N-[1-[3-[[6-(5,7-difluoroquinolin-6-yl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
SMILESCC1CC(NC(=O)OC(C)(C)C)CN(c2ccncc2NCc2ccc(F)c(-c3c(F)cc4ncccc4c3F)n2)C1
InChIInChI=1S/C31H33F3N6O2/c1-18-12-20(39-30(41)42-31(2,3)4)17-40(16-18)26-9-11-35-15-25(26)37-14-19-7-8-22(32)29(38-19)27-23(33)13-24-21(28(27)34)6-5-10-36-24/h5-11,13,15,18,20,37H,12,14,16-17H2,1-4H3,(H,39,41)
InChIKeyILFSJKDCFLOWPG-UHFFFAOYSA-N
MW578.64 g/mol
LogP6.46
Rot. Bonds6

About tert-butyl N-[1-[3-[[6-(5,7-difluoroquinolin-6-yl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate

tert-butyl N-[1-[3-[[6-(5,7-difluoroquinolin-6-yl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate (PubChem CID 145199475) has the molecular formula C31H33F3N6O2 and a molecular weight of 578.64 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[[6-(5,7-difluoroquinolin-6-yl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[[6-(5,7-difluoroquinolin-6-yl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
PubChem CID145199475
Molecular FormulaC31H33F3N6O2
Molecular Weight578.64 g/mol
Exact Mass578.26
IUPAC Nametert-butyl N-[1-[3-[[6-(5,7-difluoroquinolin-6-yl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
SMILESCC1CC(NC(=O)OC(C)(C)C)CN(c2ccncc2NCc2ccc(F)c(-c3c(F)cc4ncccc4c3F)n2)C1
InChIInChI=1S/C31H33F3N6O2/c1-18-12-20(39-30(41)42-31(2,3)4)17-40(16-18)26-9-11-35-15-25(26)37-14-19-7-8-22(32)29(38-19)27-23(33)13-24-21(28(27)34)6-5-10-36-24/h5-11,13,15,18,20,37H,12,14,16-17H2,1-4H3,(H,39,41)
InChIKeyILFSJKDCFLOWPG-UHFFFAOYSA-N
XLogP6.46
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[3-[[6-(5,7-difluoroquinolin-6-yl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(R)-N-(6-(3-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-3-oxoprop-1-enyl)quinolin-7-yl)acetamide
CID 10072252
4-[4-[(6-Quinolin-3-ylquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
CID 52947235
2-[4-[9-(4-Aminophenyl)-8-fluoro-2-oxopyrazino[2,3-c]quinolin-1-yl]piperidin-1-yl]acetonitrile
CID 137636943
2-[4-(8-Fluoro-2-oxo-9-pyridin-3-ylpyrazino[2,3-c]quinolin-1-yl)piperidin-1-yl]acetonitrile
CID 137642750
2-[4-(8-Fluoro-2-oxo-9-quinolin-3-ylpyrazino[2,3-c]quinolin-1-yl)piperidin-1-yl]acetonitrile
CID 137657755
2-[4-[8-Fluoro-9-(6-methyl-3-pyridinyl)-2-oxopyrazino[2,3-c]quinolin-1-yl]piperidin-1-yl]acetonitrile
CID 137661970
Tert-butyl 4-[8-[4-(ethylcarbamoylamino)phenyl]-3-methyl-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidine-1-carboxylate
CID 67346771
US9802918, Example 38
CID 124089584
US9802918, Example 37
CID 124089597
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate
CID 134168299
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-cyanophenyl]carbamate
CID 134168308
2-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-4-ethynylpyridin-3-amine
CID 134168330

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[[6-(5,7-difluoroquinolin-6-yl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[[6-(5,7-difluoroquinolin-6-yl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate (CID 145199475) is tert-butyl N-[1-[3-[[6-(5,7-difluoroquinolin-6-yl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[[6-(5,7-difluoroquinolin-6-yl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[[6-(5,7-difluoroquinolin-6-yl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate is CC1CC(NC(=O)OC(C)(C)C)CN(c2ccncc2NCc2ccc(F)c(-c3c(F)cc4ncccc4c3F)n2)C1.
What is the InChIKey of tert-butyl N-[1-[3-[[6-(5,7-difluoroquinolin-6-yl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
The InChIKey is ILFSJKDCFLOWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O2/c1-18-12-20(39-30(41)42-31(2,3)4)17-40(16-18)26-9-11-35-15-25(26)37-14-19-7-8-22(32)29(38-19)27-23(33)13-24-21(28(27)34)6-5-10-36-24/h5-11,13,15,18,20,37H,12,14,16-17H2,1-4H3,(H,39,41).
What are the key properties of tert-butyl N-[1-[3-[[6-(5,7-difluoroquinolin-6-yl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
tert-butyl N-[1-[3-[[6-(5,7-difluoroquinolin-6-yl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate has a molecular weight of 578.64 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[[6-(5,7-difluoroquinolin-6-yl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 145199475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).