[2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methyltriazol-4-yl)-1,3-thiazol-5-yl] hydrogen carbonate

C20H21ClN8O5S — CID 68630070

IUPAC[2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methyltriazol-4-yl)-1,3-thiazol-5-yl] hydrogen carbonate
SMILESCO[C@H]1CN(c2nc(-c3cn(C)nn3)c(OC(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1C#N
InChIInChI=1S/C20H21ClN8O5S/c1-9-14(21)10(6-22)15(23-9)17(30)24-11-4-5-29(8-13(11)33-3)19-25-16(12-7-28(2)27-26-12)18(35-19)34-20(31)32/h7,11,13,23H,4-5,8H2,1-3H3,(H,24,30)(H,31,32)/t11-,13+/m1/s1
InChIKeyFQTWXLPNSCHCOV-YPMHNXCESA-N
MW520.96 g/mol
LogP2.18
Rot. Bonds6

About [2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methyltriazol-4-yl)-1,3-thiazol-5-yl] hydrogen carbonate

[2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methyltriazol-4-yl)-1,3-thiazol-5-yl] hydrogen carbonate (PubChem CID 68630070) has the molecular formula C20H21ClN8O5S and a molecular weight of 520.96 g/mol. Its IUPAC name is [2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methyltriazol-4-yl)-1,3-thiazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methyltriazol-4-yl)-1,3-thiazol-5-yl] hydrogen carbonate
PubChem CID68630070
Molecular FormulaC20H21ClN8O5S
Molecular Weight520.96 g/mol
Exact Mass520.10
IUPAC Name[2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methyltriazol-4-yl)-1,3-thiazol-5-yl] hydrogen carbonate
SMILESCO[C@H]1CN(c2nc(-c3cn(C)nn3)c(OC(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1C#N
InChIInChI=1S/C20H21ClN8O5S/c1-9-14(21)10(6-22)15(23-9)17(30)24-11-4-5-29(8-13(11)33-3)19-25-16(12-7-28(2)27-26-12)18(35-19)34-20(31)32/h7,11,13,23H,4-5,8H2,1-3H3,(H,24,30)(H,31,32)/t11-,13+/m1/s1
InChIKeyFQTWXLPNSCHCOV-YPMHNXCESA-N
XLogP2.18
TPSA171.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.96
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methyltriazol-4-yl)-1,3-thiazol-5-yl] hydrogen carbonate with MolForge

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Related Compounds

[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(5-methylpyrazin-2-yl)-1,3-thiazol-5-yl] hydrogen carbonate
CID 68630659
ethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methylpyrazol-3-yl)-1,3-thiazole-5-carboxylate
CID 59864671
[2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl] ethyl carbonate
CID 68630574
[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazol-5-yl] hydrogen carbonate
CID 68629959
2-[(3S,4R)-4-[(3-chloro-4-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
CID 25223813
(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylic acid
CID 68629011
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1,4,5-trimethylimidazol-2-yl)-1,3-thiazole-5-carboxylic acid
CID 25223618
2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
CID 59864594
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 11996130
[2-[(3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazol-5-yl] hydrogen carbonate
CID 68629055
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
CID 25223515
2-[(3R,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 86643333

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methyltriazol-4-yl)-1,3-thiazol-5-yl] hydrogen carbonate?
The IUPAC name of [2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methyltriazol-4-yl)-1,3-thiazol-5-yl] hydrogen carbonate (CID 68630070) is [2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methyltriazol-4-yl)-1,3-thiazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methyltriazol-4-yl)-1,3-thiazol-5-yl] hydrogen carbonate?
The canonical SMILES for [2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methyltriazol-4-yl)-1,3-thiazol-5-yl] hydrogen carbonate is CO[C@H]1CN(c2nc(-c3cn(C)nn3)c(OC(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1C#N.
What is the InChIKey of [2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methyltriazol-4-yl)-1,3-thiazol-5-yl] hydrogen carbonate?
The InChIKey is FQTWXLPNSCHCOV-YPMHNXCESA-N. The full InChI is InChI=1S/C20H21ClN8O5S/c1-9-14(21)10(6-22)15(23-9)17(30)24-11-4-5-29(8-13(11)33-3)19-25-16(12-7-28(2)27-26-12)18(35-19)34-20(31)32/h7,11,13,23H,4-5,8H2,1-3H3,(H,24,30)(H,31,32)/t11-,13+/m1/s1.
What are the key properties of [2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methyltriazol-4-yl)-1,3-thiazol-5-yl] hydrogen carbonate?
[2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methyltriazol-4-yl)-1,3-thiazol-5-yl] hydrogen carbonate has a molecular weight of 520.96 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methyltriazol-4-yl)-1,3-thiazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 68630070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).