(3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(N'-methylcarbamimidoyl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

C34H42FN9O3S — CID 142319880

IUPAC(3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(N'-methylcarbamimidoyl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILES[H]/N=C(\c1ccc(OC(C)C)c(F)c1)c1nc(N(CC)C(=O)[C@@H]2CCN(CC(=O)N3CC=C(c4ncc(/C(N)=N/C)s4)CC3)C2)ccc1N
InChIInChI=1S/C34H42FN9O3S/c1-5-44(28-9-7-25(36)31(41-28)30(37)22-6-8-26(24(35)16-22)47-20(2)3)34(46)23-10-13-42(18-23)19-29(45)43-14-11-21(12-15-43)33-40-17-27(48-33)32(38)39-4/h6-9,11,16-17,20,23,37H,5,10,12-15,18-19,36H2,1-4H3,(H2,38,39)/b37-30+/t23-/m1/s1
InChIKeyOZLWXQVBCBOPIL-YJIDEORHSA-N
MW675.84 g/mol
LogP3.79
Rot. Bonds11

About (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(N'-methylcarbamimidoyl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

(3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(N'-methylcarbamimidoyl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 142319880) has the molecular formula C34H42FN9O3S and a molecular weight of 675.84 g/mol. Its IUPAC name is (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(N'-methylcarbamimidoyl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(N'-methylcarbamimidoyl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
PubChem CID142319880
Molecular FormulaC34H42FN9O3S
Molecular Weight675.84 g/mol
Exact Mass675.31
IUPAC Name(3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(N'-methylcarbamimidoyl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILES[H]/N=C(\c1ccc(OC(C)C)c(F)c1)c1nc(N(CC)C(=O)[C@@H]2CCN(CC(=O)N3CC=C(c4ncc(/C(N)=N/C)s4)CC3)C2)ccc1N
InChIInChI=1S/C34H42FN9O3S/c1-5-44(28-9-7-25(36)31(41-28)30(37)22-6-8-26(24(35)16-22)47-20(2)3)34(46)23-10-13-42(18-23)19-29(45)43-14-11-21(12-15-43)33-40-17-27(48-33)32(38)39-4/h6-9,11,16-17,20,23,37H,5,10,12-15,18-19,36H2,1-4H3,(H2,38,39)/b37-30+/t23-/m1/s1
InChIKeyOZLWXQVBCBOPIL-YJIDEORHSA-N
XLogP3.79
TPSA167.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.84
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(N'-methylcarbamimidoyl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide with MolForge

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-piperazin-1-yl-2-pyridinyl)-1,3-thiazole-4-carboxamide
CID 71098462
(2S)-1-N-[5-[2-[2-(4-methoxyphenyl)propan-2-yl]-4-pyridinyl]-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide
CID 57748100
1-[2-[4-[2-(2-Oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[6-(trifluoromethyl)pyridin-3-yl]pyridin-3-yl]urea
CID 72191187
1-[2-[4-[2-(2-Oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]-3-[2-propan-2-yl-5-(trifluoromethyl)pyridin-3-yl]urea
CID 89881099
1-[2-[4-[2-(2-Oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)pyridin-3-yl]urea
CID 89881124
1-[2-(3-Methylphenyl)-5-(trifluoromethyl)pyridin-3-yl]-3-[2-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea
CID 117921397
US10934304, Example 25
CID 154586843
1-((5-Fluoro-6-(3-oxopiperaizn-1-yl)pyridin-3-yl)methyl)-3-(4-(2-(4-methoxyphenyl)propan-2-yl)thiazol-2-yl)urea
CID 171407876
N-[2-(4-Ethoxyphenyl)ethyl]-1-{[1,3]thiazolo[5,4-B]pyridin-2-YL}piperidine-4-carboxamide
CID 20952109
1-[2-Cyclopropyl-5-(trifluoromethyl)pyridin-3-yl]-3-[2-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea
CID 89880995
1-[1-Oxido-6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyridin-1-ium-3-yl]-3-[2-phenyl-5-(trifluoromethyl)pyridin-3-yl]urea
CID 89881004
1-[2-Cyclohexyl-5-(trifluoromethyl)pyridin-3-yl]-3-[2-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea
CID 89881007

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(N'-methylcarbamimidoyl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(N'-methylcarbamimidoyl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 142319880) is (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(N'-methylcarbamimidoyl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(N'-methylcarbamimidoyl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(N'-methylcarbamimidoyl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is [H]/N=C(\c1ccc(OC(C)C)c(F)c1)c1nc(N(CC)C(=O)[C@@H]2CCN(CC(=O)N3CC=C(c4ncc(/C(N)=N/C)s4)CC3)C2)ccc1N.
What is the InChIKey of (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(N'-methylcarbamimidoyl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The InChIKey is OZLWXQVBCBOPIL-YJIDEORHSA-N. The full InChI is InChI=1S/C34H42FN9O3S/c1-5-44(28-9-7-25(36)31(41-28)30(37)22-6-8-26(24(35)16-22)47-20(2)3)34(46)23-10-13-42(18-23)19-29(45)43-14-11-21(12-15-43)33-40-17-27(48-33)32(38)39-4/h6-9,11,16-17,20,23,37H,5,10,12-15,18-19,36H2,1-4H3,(H2,38,39)/b37-30+/t23-/m1/s1.
What are the key properties of (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(N'-methylcarbamimidoyl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
(3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(N'-methylcarbamimidoyl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 675.84 g/mol, XLogP of 3.79, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[5-(N'-methylcarbamimidoyl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 142319880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).