[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

C20H20ClFN6O4S — CID 68629055

IUPAC[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
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4cnccn4)c(OC(=O)O)s3)C[C@@H]2F)c(C)c1Cl
InChIInChI=1S/C20H20ClFN6O4S/c1-9-14(21)10(2)25-15(9)17(29)26-12-3-6-28(8-11(12)22)19-27-16(13-7-23-4-5-24-13)18(33-19)32-20(30)31/h4-5,7,11-12,25H,3,6,8H2,1-2H3,(H,26,29)(H,30,31)/t11-,12+/m0/s1
InChIKeyYZSUEFZTGHUZSS-NWDGAFQWSA-N
MW494.94 g/mol
LogP3.60
Rot. Bonds5

About [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

[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 (PubChem CID 68629055) has the molecular formula C20H20ClFN6O4S and a molecular weight of 494.94 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID68629055
Molecular FormulaC20H20ClFN6O4S
Molecular Weight494.94 g/mol
Exact Mass494.09
IUPAC Name[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
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4cnccn4)c(OC(=O)O)s3)C[C@@H]2F)c(C)c1Cl
InChIInChI=1S/C20H20ClFN6O4S/c1-9-14(21)10(2)25-15(9)17(29)26-12-3-6-28(8-11(12)22)19-27-16(13-7-23-4-5-24-13)18(33-19)32-20(30)31/h4-5,7,11-12,25H,3,6,8H2,1-2H3,(H,26,29)(H,30,31)/t11-,12+/m0/s1
InChIKeyYZSUEFZTGHUZSS-NWDGAFQWSA-N
XLogP3.60
TPSA133.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.94
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid
CID 59864608
[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1H-imidazol-2-yl)-1,3-thiazol-5-yl] hydrogen carbonate
CID 68628380
[4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazol-5-yl] hydrogen carbonate
CID 68630432
[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl] methyl carbonate
CID 68627321
[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-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1-methylimidazol-4-yl)-1,3-thiazole-5-carboxylic acid
CID 68638601
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 11718729
ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 59864620
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,2-oxazol-5-yl)-1,3-thiazole-5-carboxylic acid
CID 68629555
methyl 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 25222817
2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 59406848
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4cnccn4)c(OC(=O)O)s3)C[C@@H]2F)c(C)c1Cl.
What is the InChIKey of [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?
The InChIKey is YZSUEFZTGHUZSS-NWDGAFQWSA-N. The full InChI is InChI=1S/C20H20ClFN6O4S/c1-9-14(21)10(2)25-15(9)17(29)26-12-3-6-28(8-11(12)22)19-27-16(13-7-23-4-5-24-13)18(33-19)32-20(30)31/h4-5,7,11-12,25H,3,6,8H2,1-2H3,(H,26,29)(H,30,31)/t11-,12+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 494.94 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 68629055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).