2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridine-3-carbonyl]-3-hydroxypyrrolidin-3-yl]-N-methylacetamide

C25H27F2N5O3 — CID 165017272

IUPAC2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridine-3-carbonyl]-3-hydroxypyrrolidin-3-yl]-N-methylacetamide
SMILESCNC(=O)CC1(O)CCN(C(=O)c2cnc3c(c2)C(N2CCC[C@@H]2c2cc(F)ccc2F)=NC3)C1
InChIInChI=1S/C25H27F2N5O3/c1-28-22(33)11-25(35)6-8-31(14-25)24(34)15-9-18-20(29-12-15)13-30-23(18)32-7-2-3-21(32)17-10-16(26)4-5-19(17)27/h4-5,9-10,12,21,35H,2-3,6-8,11,13-14H2,1H3,(H,28,33)/t21-,25?/m1/s1
InChIKeyBMVDTOCJRFZVDW-JGKWMGOWSA-N
MW483.52 g/mol
LogP2.17
Rot. Bonds4

About 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridine-3-carbonyl]-3-hydroxypyrrolidin-3-yl]-N-methylacetamide

2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridine-3-carbonyl]-3-hydroxypyrrolidin-3-yl]-N-methylacetamide (PubChem CID 165017272) has the molecular formula C25H27F2N5O3 and a molecular weight of 483.52 g/mol. Its IUPAC name is 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridine-3-carbonyl]-3-hydroxypyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridine-3-carbonyl]-3-hydroxypyrrolidin-3-yl]-N-methylacetamide
PubChem CID165017272
Molecular FormulaC25H27F2N5O3
Molecular Weight483.52 g/mol
Exact Mass483.21
IUPAC Name2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridine-3-carbonyl]-3-hydroxypyrrolidin-3-yl]-N-methylacetamide
SMILESCNC(=O)CC1(O)CCN(C(=O)c2cnc3c(c2)C(N2CCC[C@@H]2c2cc(F)ccc2F)=NC3)C1
InChIInChI=1S/C25H27F2N5O3/c1-28-22(33)11-25(35)6-8-31(14-25)24(34)15-9-18-20(29-12-15)13-30-23(18)32-7-2-3-21(32)17-10-16(26)4-5-19(17)27/h4-5,9-10,12,21,35H,2-3,6-8,11,13-14H2,1H3,(H,28,33)/t21-,25?/m1/s1
InChIKeyBMVDTOCJRFZVDW-JGKWMGOWSA-N
XLogP2.17
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridine-3-carbonyl]-3-hydroxypyrrolidin-3-yl]-N-methylacetamide with MolForge

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Related Compounds

3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethyl-1H-pyrazolo[5,4-b]pyridine-5-carboxamide
CID 146612387
1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbutan-1-one
CID 165001860
N-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-3-yl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
CID 164980380
1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-(2-hydroxyethoxy)ethanone
CID 165017268
N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-3-methylazetidine-1-carboxamide
CID 67307029
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 139449703
1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1-iodourea
CID 87369260
1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]ethanone
CID 165094075
3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-pyridin-2-yl-1H-pyrazolo[5,4-b]pyridine-5-carboxamide
CID 166876606
[6-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 118590398
N-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]acetamide
CID 67308144
1-[(5R)-5-(2,5-difluorophenyl)-1-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 167057717

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridine-3-carbonyl]-3-hydroxypyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridine-3-carbonyl]-3-hydroxypyrrolidin-3-yl]-N-methylacetamide (CID 165017272) is 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridine-3-carbonyl]-3-hydroxypyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridine-3-carbonyl]-3-hydroxypyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridine-3-carbonyl]-3-hydroxypyrrolidin-3-yl]-N-methylacetamide is CNC(=O)CC1(O)CCN(C(=O)c2cnc3c(c2)C(N2CCC[C@@H]2c2cc(F)ccc2F)=NC3)C1.
What is the InChIKey of 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridine-3-carbonyl]-3-hydroxypyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is BMVDTOCJRFZVDW-JGKWMGOWSA-N. The full InChI is InChI=1S/C25H27F2N5O3/c1-28-22(33)11-25(35)6-8-31(14-25)24(34)15-9-18-20(29-12-15)13-30-23(18)32-7-2-3-21(32)17-10-16(26)4-5-19(17)27/h4-5,9-10,12,21,35H,2-3,6-8,11,13-14H2,1H3,(H,28,33)/t21-,25?/m1/s1.
What are the key properties of 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridine-3-carbonyl]-3-hydroxypyrrolidin-3-yl]-N-methylacetamide?
2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridine-3-carbonyl]-3-hydroxypyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 483.52 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridine-3-carbonyl]-3-hydroxypyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 165017272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).