4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-2-carboxylic acid

C22H24F2N6O3 — CID 137423960

IUPAC4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-2-carboxylic acid
SMILESC[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1CCNC(C(=O)O)C1(F)F
InChIInChI=1S/C22H24F2N6O3/c1-12-10-30(16-3-2-13(9-25)18-19(16)27-7-6-26-18)11-15(12)29-17(31)8-14-4-5-28-20(21(32)33)22(14,23)24/h2-3,6-7,12,14-15,20,28H,4-5,8,10-11H2,1H3,(H,29,31)(H,32,33)/t12-,14?,15+,20?/m1/s1
InChIKeyBHHOQMWODNDLGM-QGFHVWJJSA-N
MW458.47 g/mol
LogP1.53
Rot. Bonds5

About 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-2-carboxylic acid

4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-2-carboxylic acid (PubChem CID 137423960) has the molecular formula C22H24F2N6O3 and a molecular weight of 458.47 g/mol. Its IUPAC name is 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-2-carboxylic acid
PubChem CID137423960
Molecular FormulaC22H24F2N6O3
Molecular Weight458.47 g/mol
Exact Mass458.19
IUPAC Name4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-2-carboxylic acid
SMILESC[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1CCNC(C(=O)O)C1(F)F
InChIInChI=1S/C22H24F2N6O3/c1-12-10-30(16-3-2-13(9-25)18-19(16)27-7-6-26-18)11-15(12)29-17(31)8-14-4-5-28-20(21(32)33)22(14,23)24/h2-3,6-7,12,14-15,20,28H,4-5,8,10-11H2,1H3,(H,29,31)(H,32,33)/t12-,14?,15+,20?/m1/s1
InChIKeyBHHOQMWODNDLGM-QGFHVWJJSA-N
XLogP1.53
TPSA131.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-2-carboxylic acid with MolForge

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Related Compounds

N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetamide
CID 137423882
N-[1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(4-fluoropiperidin-4-yl)acetamide
CID 137424899
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-[1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(4-fluoropiperidin-4-yl)acetamide
CID 146316841
N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(1,4-dimethylpiperidin-4-yl)acetamide;bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(1-methylpyrrolidin-3-yl)acetamide);N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide;methane
CID 158490469
(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-fluoropyrrolidine-3-carboxylic acid
CID 162471317
N-[(3S)-2-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-1-methylpyrrolidin-3-yl]acetamide
CID 169081352
N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(1,1-dioxothietan-3-yl)acetamide
CID 146329452
8-[(3S,5S)-3-methyl-5-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]quinoxaline-5-carbonitrile
CID 160969535
2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetamide
CID 129241344
N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]cyclopentanecarboxamide
CID 166764754

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-2-carboxylic acid?
The IUPAC name of 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-2-carboxylic acid (CID 137423960) is 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-2-carboxylic acid.
What is the SMILES notation for 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-2-carboxylic acid?
The canonical SMILES for 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-2-carboxylic acid is C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1CCNC(C(=O)O)C1(F)F.
What is the InChIKey of 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-2-carboxylic acid?
The InChIKey is BHHOQMWODNDLGM-QGFHVWJJSA-N. The full InChI is InChI=1S/C22H24F2N6O3/c1-12-10-30(16-3-2-13(9-25)18-19(16)27-7-6-26-18)11-15(12)29-17(31)8-14-4-5-28-20(21(32)33)22(14,23)24/h2-3,6-7,12,14-15,20,28H,4-5,8,10-11H2,1H3,(H,29,31)(H,32,33)/t12-,14?,15+,20?/m1/s1.
What are the key properties of 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-2-carboxylic acid?
4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-2-carboxylic acid has a molecular weight of 458.47 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-2-carboxylic acid is sourced from PubChem (CID 137423960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).