[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

C24H24ClFN6O5S — CID 68630574

IUPAC[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
SMILESCCOC(=O)Oc1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3C#N)[C@@H](OC)C2)nc1-c1ncccc1F
InChIInChI=1S/C24H24ClFN6O5S/c1-4-36-24(34)37-22-20(19-14(26)6-5-8-28-19)31-23(38-22)32-9-7-15(16(11-32)35-3)30-21(33)18-13(10-27)17(25)12(2)29-18/h5-6,8,15-16,29H,4,7,9,11H2,1-3H3,(H,30,33)/t15-,16+/m1/s1
InChIKeyHUBLYSPDYUEDOP-CVEARBPZSA-N
MW563.01 g/mol
LogP4.06
Rot. Bonds7

About [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

[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 (PubChem CID 68630574) has the molecular formula C24H24ClFN6O5S and a molecular weight of 563.01 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-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl] ethyl 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-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl] ethyl carbonate
PubChem CID68630574
Molecular FormulaC24H24ClFN6O5S
Molecular Weight563.01 g/mol
Exact Mass562.12
IUPAC Name[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
SMILESCCOC(=O)Oc1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3C#N)[C@@H](OC)C2)nc1-c1ncccc1F
InChIInChI=1S/C24H24ClFN6O5S/c1-4-36-24(34)37-22-20(19-14(26)6-5-8-28-19)31-23(38-22)32-9-7-15(16(11-32)35-3)30-21(33)18-13(10-27)17(25)12(2)29-18/h5-6,8,15-16,29H,4,7,9,11H2,1-3H3,(H,30,33)/t15-,16+/m1/s1
InChIKeyHUBLYSPDYUEDOP-CVEARBPZSA-N
XLogP4.06
TPSA142.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.01
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate
CID 59864726
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-(1-methyltriazol-4-yl)-1,3-thiazol-5-yl] hydrogen carbonate
CID 68630070
[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-[(3,4-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
2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid
CID 59864656
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-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
ethyl 2-[(3S,4R)-4-[(3-bromo-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-carboxylate
CID 66677462
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
ethyl 2-[(4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazole-5-carboxylate
CID 69276632
(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylic acid
CID 68629011

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-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl] ethyl 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-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl] ethyl carbonate (CID 68630574) is [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.
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-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl] ethyl 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-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl] ethyl carbonate is CCOC(=O)Oc1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3C#N)[C@@H](OC)C2)nc1-c1ncccc1F.
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-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl] ethyl carbonate?
The InChIKey is HUBLYSPDYUEDOP-CVEARBPZSA-N. The full InChI is InChI=1S/C24H24ClFN6O5S/c1-4-36-24(34)37-22-20(19-14(26)6-5-8-28-19)31-23(38-22)32-9-7-15(16(11-32)35-3)30-21(33)18-13(10-27)17(25)12(2)29-18/h5-6,8,15-16,29H,4,7,9,11H2,1-3H3,(H,30,33)/t15-,16+/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-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl] ethyl carbonate?
[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 has a molecular weight of 563.01 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl] ethyl carbonate is sourced from PubChem (CID 68630574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).