[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

C18H17Cl2FN6O4S — CID 68628380

About [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

[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 (PubChem CID 68628380) has the molecular formula C18H17Cl2FN6O4S and a molecular weight of 503.34 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 68628380
• Molecular Formula: C18H17Cl2FN6O4S
• Molecular Weight: 503.34 g/mol
• Exact Mass: 502.04
• IUPAC Name: [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
• SMILES: Cc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4ncc[nH]4)c(OC(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl
• InChI: InChI=1S/C18H17Cl2FN6O4S/c1-7-10(19)11(20)12(24-7)15(28)25-9-2-5-27(6-8(9)21)17-26-13(14-22-3-4-23-14)16(32-17)31-18(29)30/h3-4,8-9,24H,2,5-6H2,1H3,(H,22,23)(H,25,28)(H,29,30)/t8-,9+/m0/s1
• InChIKey: KSOQWZCEEIFISN-DTWKUNHWSA-N
• XLogP: 3.88
• TPSA: 136.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.34
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is Cc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4ncc[nH]4)c(OC(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl.

What is the InChIKey of [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?

The InChIKey is KSOQWZCEEIFISN-DTWKUNHWSA-N. The full InChI is InChI=1S/C18H17Cl2FN6O4S/c1-7-10(19)11(20)12(24-7)15(28)25-9-2-5-27(6-8(9)21)17-26-13(14-22-3-4-23-14)16(32-17)31-18(29)30/h3-4,8-9,24H,2,5-6H2,1H3,(H,22,23)(H,25,28)(H,29,30)/t8-,9+/m0/s1.

What are the key properties of [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?

[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 has a molecular weight of 503.34 g/mol, XLogP of 3.88, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 68628380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).