N-[(3R,4R)-4-[(8-cyanoquinoxalin-5-yl)methyl]pyrrolidin-3-yl]-2-(4-fluoro-1-methylpiperidin-4-yl)acetamide

C22H27FN6O — CID 175012974

IUPACN-[(3R,4R)-4-[(8-cyanoquinoxalin-5-yl)methyl]pyrrolidin-3-yl]-2-(4-fluoro-1-methylpiperidin-4-yl)acetamide
SMILESCN1CCC(F)(CC(=O)N[C@H]2CNC[C@H]2Cc2ccc(C#N)c3nccnc23)CC1
InChIInChI=1S/C22H27FN6O/c1-29-8-4-22(23,5-9-29)11-19(30)28-18-14-25-13-17(18)10-15-2-3-16(12-24)21-20(15)26-6-7-27-21/h2-3,6-7,17-18,25H,4-5,8-11,13-14H2,1H3,(H,28,30)/t17-,18+/m1/s1
InChIKeyBJWOUALKMBZSCE-MSOLQXFVSA-N
MW410.50 g/mol
LogP1.57
Rot. Bonds5

About N-[(3R,4R)-4-[(8-cyanoquinoxalin-5-yl)methyl]pyrrolidin-3-yl]-2-(4-fluoro-1-methylpiperidin-4-yl)acetamide

N-[(3R,4R)-4-[(8-cyanoquinoxalin-5-yl)methyl]pyrrolidin-3-yl]-2-(4-fluoro-1-methylpiperidin-4-yl)acetamide (PubChem CID 175012974) has the molecular formula C22H27FN6O and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[(3R,4R)-4-[(8-cyanoquinoxalin-5-yl)methyl]pyrrolidin-3-yl]-2-(4-fluoro-1-methylpiperidin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-[(8-cyanoquinoxalin-5-yl)methyl]pyrrolidin-3-yl]-2-(4-fluoro-1-methylpiperidin-4-yl)acetamide
PubChem CID175012974
Molecular FormulaC22H27FN6O
Molecular Weight410.50 g/mol
Exact Mass410.22
IUPAC NameN-[(3R,4R)-4-[(8-cyanoquinoxalin-5-yl)methyl]pyrrolidin-3-yl]-2-(4-fluoro-1-methylpiperidin-4-yl)acetamide
SMILESCN1CCC(F)(CC(=O)N[C@H]2CNC[C@H]2Cc2ccc(C#N)c3nccnc23)CC1
InChIInChI=1S/C22H27FN6O/c1-29-8-4-22(23,5-9-29)11-19(30)28-18-14-25-13-17(18)10-15-2-3-16(12-24)21-20(15)26-6-7-27-21/h2-3,6-7,17-18,25H,4-5,8-11,13-14H2,1H3,(H,28,30)/t17-,18+/m1/s1
InChIKeyBJWOUALKMBZSCE-MSOLQXFVSA-N
XLogP1.57
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(4-fluoropiperidin-4-yl)acetamide
CID 137424899
N-[1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(4-fluoropiperidin-4-yl)acetamide
CID 146316841
tert-butyl 4-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate
CID 150711045
N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetamide
CID 137423882
4-(8-cyanoquinoxalin-5-yl)-N-[[(3R)-3-fluoropyrrolidin-3-yl]methyl]-6-methylmorpholine-2-carboxamide
CID 159569353
4-(8-cyanoquinoxalin-5-yl)-N-[(3S,4R)-4-fluoropyrrolidin-3-yl]-6-methylmorpholine-2-carboxamide
CID 158089904
N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(3S)-1-methylpyrrolidin-3-yl]acetamide
CID 137423816
N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(3R)-1-methylpyrrolidin-3-yl]acetamide
CID 137423766
N-[(3R,5S)-3-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(1-methylpiperidin-3-yl)acetamide
CID 129251140
N-[(3S,5R)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 129241030
8-[(3S,5S)-3-[3-(1,4-dimethylpiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile
CID 161437203
(7R)-5-(8-cyanoquinoxalin-5-yl)-N-(1-methylpiperidin-4-yl)-5-azaspiro[2.4]heptane-7-carboxamide
CID 146424788

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[(8-cyanoquinoxalin-5-yl)methyl]pyrrolidin-3-yl]-2-(4-fluoro-1-methylpiperidin-4-yl)acetamide?
The IUPAC name of N-[(3R,4R)-4-[(8-cyanoquinoxalin-5-yl)methyl]pyrrolidin-3-yl]-2-(4-fluoro-1-methylpiperidin-4-yl)acetamide (CID 175012974) is N-[(3R,4R)-4-[(8-cyanoquinoxalin-5-yl)methyl]pyrrolidin-3-yl]-2-(4-fluoro-1-methylpiperidin-4-yl)acetamide.
What is the SMILES notation for N-[(3R,4R)-4-[(8-cyanoquinoxalin-5-yl)methyl]pyrrolidin-3-yl]-2-(4-fluoro-1-methylpiperidin-4-yl)acetamide?
The canonical SMILES for N-[(3R,4R)-4-[(8-cyanoquinoxalin-5-yl)methyl]pyrrolidin-3-yl]-2-(4-fluoro-1-methylpiperidin-4-yl)acetamide is CN1CCC(F)(CC(=O)N[C@H]2CNC[C@H]2Cc2ccc(C#N)c3nccnc23)CC1.
What is the InChIKey of N-[(3R,4R)-4-[(8-cyanoquinoxalin-5-yl)methyl]pyrrolidin-3-yl]-2-(4-fluoro-1-methylpiperidin-4-yl)acetamide?
The InChIKey is BJWOUALKMBZSCE-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H27FN6O/c1-29-8-4-22(23,5-9-29)11-19(30)28-18-14-25-13-17(18)10-15-2-3-16(12-24)21-20(15)26-6-7-27-21/h2-3,6-7,17-18,25H,4-5,8-11,13-14H2,1H3,(H,28,30)/t17-,18+/m1/s1.
What are the key properties of N-[(3R,4R)-4-[(8-cyanoquinoxalin-5-yl)methyl]pyrrolidin-3-yl]-2-(4-fluoro-1-methylpiperidin-4-yl)acetamide?
N-[(3R,4R)-4-[(8-cyanoquinoxalin-5-yl)methyl]pyrrolidin-3-yl]-2-(4-fluoro-1-methylpiperidin-4-yl)acetamide has a molecular weight of 410.50 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-[(8-cyanoquinoxalin-5-yl)methyl]pyrrolidin-3-yl]-2-(4-fluoro-1-methylpiperidin-4-yl)acetamide is sourced from PubChem (CID 175012974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).