N-[(3S)-1-[(2S)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide

C22H25FN4O2 — CID 146430106

IUPACN-[(3S)-1-[(2S)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1CCN(C(=O)c2cnc3c(c2)C[C@@](C)(c2ccc(F)cc2)N3)C1
InChIInChI=1S/C22H25FN4O2/c1-14(28)26(3)19-8-9-27(13-19)21(29)16-10-15-11-22(2,25-20(15)24-12-16)17-4-6-18(23)7-5-17/h4-7,10,12,19H,8-9,11,13H2,1-3H3,(H,24,25)/t19-,22-/m0/s1
InChIKeyCJILSOBNJURORG-UGKGYDQZSA-N
MW396.47 g/mol
LogP2.80
Rot. Bonds3

About N-[(3S)-1-[(2S)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide

N-[(3S)-1-[(2S)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 146430106) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[(3S)-1-[(2S)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3S)-1-[(2S)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
PubChem CID146430106
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC NameN-[(3S)-1-[(2S)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1CCN(C(=O)c2cnc3c(c2)C[C@@](C)(c2ccc(F)cc2)N3)C1
InChIInChI=1S/C22H25FN4O2/c1-14(28)26(3)19-8-9-27(13-19)21(29)16-10-15-11-22(2,25-20(15)24-12-16)17-4-6-18(23)7-5-17/h4-7,10,12,19H,8-9,11,13H2,1-3H3,(H,24,25)/t19-,22-/m0/s1
InChIKeyCJILSOBNJURORG-UGKGYDQZSA-N
XLogP2.80
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3S)-1-[(2S)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(2S)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of N-[(3S)-1-[(2S)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide (CID 146430106) is N-[(3S)-1-[(2S)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-[(3S)-1-[(2S)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-[(3S)-1-[(2S)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide is CC(=O)N(C)[C@H]1CCN(C(=O)c2cnc3c(c2)C[C@@](C)(c2ccc(F)cc2)N3)C1.
What is the InChIKey of N-[(3S)-1-[(2S)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is CJILSOBNJURORG-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-14(28)26(3)19-8-9-27(13-19)21(29)16-10-15-11-22(2,25-20(15)24-12-16)17-4-6-18(23)7-5-17/h4-7,10,12,19H,8-9,11,13H2,1-3H3,(H,24,25)/t19-,22-/m0/s1.
What are the key properties of N-[(3S)-1-[(2S)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
N-[(3S)-1-[(2S)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 396.47 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(2S)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 146430106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).