N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-1-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridine-3-carboxamide

C33H37F2N5O5 — CID 50942795

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-1-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCOC[C@H]1CCCN1C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c2cccnc21
InChIInChI=1S/C33H37F2N5O5/c1-44-20-25-7-5-11-39(25)33(43)40-19-28(27-9-4-10-37-31(27)40)32(42)38-29(15-22-12-23(34)16-24(35)13-22)30(41)18-36-17-21-6-3-8-26(14-21)45-2/h3-4,6,8-10,12-14,16,19,25,29-30,36,41H,5,7,11,15,17-18,20H2,1-2H3,(H,38,42)/t25-,29+,30-/m1/s1
InChIKeyFFIYLUJZYDFEEX-TZFWCWEWSA-N
MW621.69 g/mol
LogP3.89
Rot. Bonds12

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-1-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridine-3-carboxamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-1-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 50942795) has the molecular formula C33H37F2N5O5 and a molecular weight of 621.69 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-1-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-1-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID50942795
Molecular FormulaC33H37F2N5O5
Molecular Weight621.69 g/mol
Exact Mass621.28
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-1-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCOC[C@H]1CCCN1C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c2cccnc21
InChIInChI=1S/C33H37F2N5O5/c1-44-20-25-7-5-11-39(25)33(43)40-19-28(27-9-4-10-37-31(27)40)32(42)38-29(15-22-12-23(34)16-24(35)13-22)30(41)18-36-17-21-6-3-8-26(14-21)45-2/h3-4,6,8-10,12-14,16,19,25,29-30,36,41H,5,7,11,15,17-18,20H2,1-2H3,(H,38,42)/t25-,29+,30-/m1/s1
InChIKeyFFIYLUJZYDFEEX-TZFWCWEWSA-N
XLogP3.89
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.69
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-1-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]naphthalene-1-carboxamide
CID 69413922
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
CID 74435352
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methylbenzamide;dihydrochloride
CID 57487357
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide;hydrochloride
CID 57487411
3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide
CID 21085714
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylpiperidine-1,3-dicarboxamide
CID 68606831
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2,5-dimethylbenzoyl)-5-methylbenzamide
CID 68609417
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-methyl-5-(4-methylbenzoyl)benzamide
CID 68609709
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(1-nitrosoethyl)benzamide
CID 91934244
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide
CID 21086970
1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(methoxymethyl)piperidine-1-carbonyl]pyrazole-3-carboxamide
CID 68604218
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(3-ethyl-5-methylimidazole-4-carbonyl)-5-methylbenzamide
CID 68608814

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-1-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-1-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridine-3-carboxamide (CID 50942795) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-1-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-1-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-1-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridine-3-carboxamide is COC[C@H]1CCCN1C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c2cccnc21.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-1-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is FFIYLUJZYDFEEX-TZFWCWEWSA-N. The full InChI is InChI=1S/C33H37F2N5O5/c1-44-20-25-7-5-11-39(25)33(43)40-19-28(27-9-4-10-37-31(27)40)32(42)38-29(15-22-12-23(34)16-24(35)13-22)30(41)18-36-17-21-6-3-8-26(14-21)45-2/h3-4,6,8-10,12-14,16,19,25,29-30,36,41H,5,7,11,15,17-18,20H2,1-2H3,(H,38,42)/t25-,29+,30-/m1/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-1-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-1-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 621.69 g/mol, XLogP of 3.89, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-1-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 50942795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).