ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;2-(4-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-pyrrolo[3,2-c]pyridine-7-carboxamide;1,3-thiazol-2-amine

C38H32F2N8O3S2 — CID 159852309

IUPACethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;2-(4-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-pyrrolo[3,2-c]pyridine-7-carboxamide;1,3-thiazol-2-amine
SMILESCCOC(=O)c1cncc2c1N=C(c1ccc(F)cc1C)C2.Cc1cc(F)ccc1C1=Nc2c(cncc2C(=O)Nc2nccs2)C1.Nc1nccs1
InChIInChI=1S/C18H13FN4OS.C17H15FN2O2.C3H4N2S/c1-10-6-12(19)2-3-13(10)15-7-11-8-20-9-14(16(11)22-15)17(24)23-18-21-4-5-25-18;1-3-22-17(21)14-9-19-8-11-7-15(20-16(11)14)13-5-4-12(18)6-10(13)2;4-3-5-1-2-6-3/h2-6,8-9H,7H2,1H3,(H,21,23,24);4-6,8-9H,3,7H2,1-2H3;1-2H,(H2,4,5)
InChIKeyNQCBCYUKRBQHTP-UHFFFAOYSA-N
MW750.86 g/mol
LogP8.02
Rot. Bonds6

About ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;2-(4-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-pyrrolo[3,2-c]pyridine-7-carboxamide;1,3-thiazol-2-amine

ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;2-(4-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-pyrrolo[3,2-c]pyridine-7-carboxamide;1,3-thiazol-2-amine (PubChem CID 159852309) has the molecular formula C38H32F2N8O3S2 and a molecular weight of 750.86 g/mol. Its IUPAC name is ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;2-(4-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-pyrrolo[3,2-c]pyridine-7-carboxamide;1,3-thiazol-2-amine.

Molecular Properties

Compound Nameethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;2-(4-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-pyrrolo[3,2-c]pyridine-7-carboxamide;1,3-thiazol-2-amine
PubChem CID159852309
Molecular FormulaC38H32F2N8O3S2
Molecular Weight750.86 g/mol
Exact Mass750.20
IUPAC Nameethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;2-(4-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-pyrrolo[3,2-c]pyridine-7-carboxamide;1,3-thiazol-2-amine
SMILESCCOC(=O)c1cncc2c1N=C(c1ccc(F)cc1C)C2.Cc1cc(F)ccc1C1=Nc2c(cncc2C(=O)Nc2nccs2)C1.Nc1nccs1
InChIInChI=1S/C18H13FN4OS.C17H15FN2O2.C3H4N2S/c1-10-6-12(19)2-3-13(10)15-7-11-8-20-9-14(16(11)22-15)17(24)23-18-21-4-5-25-18;1-3-22-17(21)14-9-19-8-11-7-15(20-16(11)14)13-5-4-12(18)6-10(13)2;4-3-5-1-2-6-3/h2-6,8-9H,7H2,1H3,(H,21,23,24);4-6,8-9H,3,7H2,1-2H3;1-2H,(H2,4,5)
InChIKeyNQCBCYUKRBQHTP-UHFFFAOYSA-N
XLogP8.02
TPSA157.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.86
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;2-(4-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-pyrrolo[3,2-c]pyridine-7-carboxamide;1,3-thiazol-2-amine with MolForge

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Related Compounds

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CID 59318106
4-oxo-N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1H-1,6-naphthyridine-8-carboxamide;4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-1,6-naphthyridine-8-carboxylic acid;1,3-thiazol-2-amine
CID 158605417
6-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carboxylic acid
CID 163394170
6-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-methylpyridine-3-carboxylic acid
CID 163394189
6-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-methylpyridine-3-carboxylic acid
CID 163394246
6-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-4-methylpyridine-3-carboxylic acid
CID 163394378
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ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;1,3-thiazol-2-amine
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2-(4-methyl-3-pyridinyl)-3H-indole-7-carboxylic acid;2-(4-methyl-3-pyridinyl)-N-(5-methyl-1,3-thiazol-2-yl)-3H-indole-7-carboxamide;5-methyl-1,3-thiazol-2-amine
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2-[2-(difluoromethyl)-4-morpholin-4-ylphenyl]-3H-indole-7-carboxylic acid;2-[2-(difluoromethyl)-4-morpholin-4-ylphenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine
CID 160957646

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;2-(4-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-pyrrolo[3,2-c]pyridine-7-carboxamide;1,3-thiazol-2-amine?
The IUPAC name of ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;2-(4-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-pyrrolo[3,2-c]pyridine-7-carboxamide;1,3-thiazol-2-amine (CID 159852309) is ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;2-(4-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-pyrrolo[3,2-c]pyridine-7-carboxamide;1,3-thiazol-2-amine.
What is the SMILES notation for ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;2-(4-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-pyrrolo[3,2-c]pyridine-7-carboxamide;1,3-thiazol-2-amine?
The canonical SMILES for ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;2-(4-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-pyrrolo[3,2-c]pyridine-7-carboxamide;1,3-thiazol-2-amine is CCOC(=O)c1cncc2c1N=C(c1ccc(F)cc1C)C2.Cc1cc(F)ccc1C1=Nc2c(cncc2C(=O)Nc2nccs2)C1.Nc1nccs1.
What is the InChIKey of ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;2-(4-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-pyrrolo[3,2-c]pyridine-7-carboxamide;1,3-thiazol-2-amine?
The InChIKey is NQCBCYUKRBQHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4OS.C17H15FN2O2.C3H4N2S/c1-10-6-12(19)2-3-13(10)15-7-11-8-20-9-14(16(11)22-15)17(24)23-18-21-4-5-25-18;1-3-22-17(21)14-9-19-8-11-7-15(20-16(11)14)13-5-4-12(18)6-10(13)2;4-3-5-1-2-6-3/h2-6,8-9H,7H2,1H3,(H,21,23,24);4-6,8-9H,3,7H2,1-2H3;1-2H,(H2,4,5).
What are the key properties of ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;2-(4-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-pyrrolo[3,2-c]pyridine-7-carboxamide;1,3-thiazol-2-amine?
ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;2-(4-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-pyrrolo[3,2-c]pyridine-7-carboxamide;1,3-thiazol-2-amine has a molecular weight of 750.86 g/mol, XLogP of 8.02, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluoro-2-methylphenyl)-3H-pyrrolo[3,2-c]pyridine-7-carboxylate;2-(4-fluoro-2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-pyrrolo[3,2-c]pyridine-7-carboxamide;1,3-thiazol-2-amine is sourced from PubChem (CID 159852309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).