N-tert-butyl-4-[2-[[(3R,5S)-1-(8-cyano-1,7-naphthyridin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]-3-fluoropiperidine-1-carboxamide

C27H36FN7O2 — CID 146329557

IUPACN-tert-butyl-4-[2-[[(3R,5S)-1-(8-cyano-1,7-naphthyridin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]-3-fluoropiperidine-1-carboxamide
SMILESC[C@H]1C[C@@H](NC(=O)CC2CCN(C(=O)NC(C)(C)C)CC2F)CN(c2cnc(C#N)c3ncccc23)C1
InChIInChI=1S/C27H36FN7O2/c1-17-10-19(15-35(14-17)23-13-31-22(12-29)25-20(23)6-5-8-30-25)32-24(36)11-18-7-9-34(16-21(18)28)26(37)33-27(2,3)4/h5-6,8,13,17-19,21H,7,9-11,14-16H2,1-4H3,(H,32,36)(H,33,37)/t17-,18?,19+,21?/m0/s1
InChIKeyNWRLLQOKNIJYMC-VWMQHHCSSA-N
MW509.63 g/mol
LogP3.39
Rot. Bonds4

About N-tert-butyl-4-[2-[[(3R,5S)-1-(8-cyano-1,7-naphthyridin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]-3-fluoropiperidine-1-carboxamide

N-tert-butyl-4-[2-[[(3R,5S)-1-(8-cyano-1,7-naphthyridin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]-3-fluoropiperidine-1-carboxamide (PubChem CID 146329557) has the molecular formula C27H36FN7O2 and a molecular weight of 509.63 g/mol. Its IUPAC name is N-tert-butyl-4-[2-[[(3R,5S)-1-(8-cyano-1,7-naphthyridin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]-3-fluoropiperidine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[2-[[(3R,5S)-1-(8-cyano-1,7-naphthyridin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]-3-fluoropiperidine-1-carboxamide
PubChem CID146329557
Molecular FormulaC27H36FN7O2
Molecular Weight509.63 g/mol
Exact Mass509.29
IUPAC NameN-tert-butyl-4-[2-[[(3R,5S)-1-(8-cyano-1,7-naphthyridin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]-3-fluoropiperidine-1-carboxamide
SMILESC[C@H]1C[C@@H](NC(=O)CC2CCN(C(=O)NC(C)(C)C)CC2F)CN(c2cnc(C#N)c3ncccc23)C1
InChIInChI=1S/C27H36FN7O2/c1-17-10-19(15-35(14-17)23-13-31-22(12-29)25-20(23)6-5-8-30-25)32-24(36)11-18-7-9-34(16-21(18)28)26(37)33-27(2,3)4/h5-6,8,13,17-19,21H,7,9-11,14-16H2,1-4H3,(H,32,36)(H,33,37)/t17-,18?,19+,21?/m0/s1
InChIKeyNWRLLQOKNIJYMC-VWMQHHCSSA-N
XLogP3.39
TPSA114.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-tert-butyl-4-[2-[[(3R,5S)-1-(8-cyano-1,7-naphthyridin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]-3-fluoropiperidine-1-carboxamide with MolForge

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Related Compounds

N-[(3R,5S)-1-(8-cyano-1,7-naphthyridin-5-yl)-5-methylpiperidin-3-yl]-2-[3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]acetamide
CID 146329555
3-hydroxy-3-methyl-N-[(3R,5S)-5-methyl-1-(8-methyl-1,7-naphthyridin-5-yl)piperidin-3-yl]butanamide
CID 129241169
2-(1-methylazetidin-3-yl)-N-[(3R,5S)-5-methyl-1-(8-methyl-1,7-naphthyridin-5-yl)piperidin-3-yl]acetamide
CID 129240789
3,3-dimethyl-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butanamide
CID 166776961
2-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 129241327
2-(1-methylazetidin-3-yl)-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 166776978
3-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]butanamide
CID 121411574
2-(1-hydroxycyclopropyl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 129241298
3-amino-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide
CID 146316950
2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 156694826
tert-butyl N-[(3R,5S)-1-(5-cyanopyrido[3,4-b]pyrazin-8-yl)-5-methylpiperidin-3-yl]carbamate
CID 146329316
2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 129241135

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[2-[[(3R,5S)-1-(8-cyano-1,7-naphthyridin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]-3-fluoropiperidine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[2-[[(3R,5S)-1-(8-cyano-1,7-naphthyridin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]-3-fluoropiperidine-1-carboxamide (CID 146329557) is N-tert-butyl-4-[2-[[(3R,5S)-1-(8-cyano-1,7-naphthyridin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]-3-fluoropiperidine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[2-[[(3R,5S)-1-(8-cyano-1,7-naphthyridin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]-3-fluoropiperidine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[2-[[(3R,5S)-1-(8-cyano-1,7-naphthyridin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]-3-fluoropiperidine-1-carboxamide is C[C@H]1C[C@@H](NC(=O)CC2CCN(C(=O)NC(C)(C)C)CC2F)CN(c2cnc(C#N)c3ncccc23)C1.
What is the InChIKey of N-tert-butyl-4-[2-[[(3R,5S)-1-(8-cyano-1,7-naphthyridin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]-3-fluoropiperidine-1-carboxamide?
The InChIKey is NWRLLQOKNIJYMC-VWMQHHCSSA-N. The full InChI is InChI=1S/C27H36FN7O2/c1-17-10-19(15-35(14-17)23-13-31-22(12-29)25-20(23)6-5-8-30-25)32-24(36)11-18-7-9-34(16-21(18)28)26(37)33-27(2,3)4/h5-6,8,13,17-19,21H,7,9-11,14-16H2,1-4H3,(H,32,36)(H,33,37)/t17-,18?,19+,21?/m0/s1.
What are the key properties of N-tert-butyl-4-[2-[[(3R,5S)-1-(8-cyano-1,7-naphthyridin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]-3-fluoropiperidine-1-carboxamide?
N-tert-butyl-4-[2-[[(3R,5S)-1-(8-cyano-1,7-naphthyridin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]-3-fluoropiperidine-1-carboxamide has a molecular weight of 509.63 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[2-[[(3R,5S)-1-(8-cyano-1,7-naphthyridin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]-3-fluoropiperidine-1-carboxamide is sourced from PubChem (CID 146329557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).