tert-butyl N-[[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl]-N-methylcarbamate;1-[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride

C37H43ClF4N10O6S2 — CID 69035750

About tert-butyl N-[[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl]-N-methylcarbamate;1-[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride

tert-butyl N-[[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl]-N-methylcarbamate;1-[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride (PubChem CID 69035750) has the molecular formula C37H43ClF4N10O6S2 and a molecular weight of 899.39 g/mol. Its IUPAC name is tert-butyl N-[[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl]-N-methylcarbamate;1-[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl]-N-methylcarbamate;1-[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride
• PubChem CID: 69035750
• Molecular Formula: C37H43ClF4N10O6S2
• Molecular Weight: 899.39 g/mol
• Exact Mass: 898.24
• IUPAC Name: tert-butyl N-[[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl]-N-methylcarbamate;1-[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride
• SMILES: CCn1cc(S(=O)(=O)n2cc(CN(C)C(=O)OC(C)(C)C)c(F)c2-c2cccnc2F)cn1.CCn1cc(S(=O)(=O)n2cc(CNC)c(F)c2-c2cccnc2F)cn1.Cl
• InChI: InChI=1S/C21H25F2N5O4S.C16H17F2N5O2S.ClH/c1-6-27-13-15(10-25-27)33(30,31)28-12-14(11-26(5)20(29)32-21(2,3)4)17(22)18(28)16-8-7-9-24-19(16)23;1-3-22-10-12(8-21-22)26(24,25)23-9-11(7-19-2)14(17)15(23)13-5-4-6-20-16(13)18;/h7-10,12-13H,6,11H2,1-5H3;4-6,8-10,19H,3,7H2,1-2H3;1H
• InChIKey: HTWBFHLFFINEBA-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 181.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.39
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl]-N-methylcarbamate;1-[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride?

The IUPAC name of tert-butyl N-[[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl]-N-methylcarbamate;1-[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride (CID 69035750) is tert-butyl N-[[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl]-N-methylcarbamate;1-[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride.

What is the SMILES notation for tert-butyl N-[[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl]-N-methylcarbamate;1-[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride?

The canonical SMILES for tert-butyl N-[[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl]-N-methylcarbamate;1-[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride is CCn1cc(S(=O)(=O)n2cc(CN(C)C(=O)OC(C)(C)C)c(F)c2-c2cccnc2F)cn1.CCn1cc(S(=O)(=O)n2cc(CNC)c(F)c2-c2cccnc2F)cn1.Cl.

What is the InChIKey of tert-butyl N-[[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl]-N-methylcarbamate;1-[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride?

The InChIKey is HTWBFHLFFINEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O4S.C16H17F2N5O2S.ClH/c1-6-27-13-15(10-25-27)33(30,31)28-12-14(11-26(5)20(29)32-21(2,3)4)17(22)18(28)16-8-7-9-24-19(16)23;1-3-22-10-12(8-21-22)26(24,25)23-9-11(7-19-2)14(17)15(23)13-5-4-6-20-16(13)18;/h7-10,12-13H,6,11H2,1-5H3;4-6,8-10,19H,3,7H2,1-2H3;1H.

What are the key properties of tert-butyl N-[[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl]-N-methylcarbamate;1-[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride?

tert-butyl N-[[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl]-N-methylcarbamate;1-[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 899.39 g/mol, XLogP of 6.07, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl]-N-methylcarbamate;1-[1-(1-ethylpyrazol-4-yl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 69035750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).