(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide

C27H31F3N8O3S2 — CID 22848486

IUPAC(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide
SMILES[H]/N=C(\N)N1CCCC(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)C1
InChIInChI=1S/C27H31F3N8O3S2/c1-37-23(27(28,29)30)12-20(35-37)22-8-9-24(42-22)43(40,41)36-21(11-17-14-33-19-7-3-2-6-18(17)19)25(39)34-13-16-5-4-10-38(15-16)26(31)32/h2-3,6-9,12,14,16,21,33,36H,4-5,10-11,13,15H2,1H3,(H3,31,32)(H,34,39)/t16?,21-/m1/s1
InChIKeyLWAMIVJAFCWPFD-CAWMZFRYSA-N
MW636.73 g/mol
LogP3.26
Rot. Bonds9

About (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide

(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide (PubChem CID 22848486) has the molecular formula C27H31F3N8O3S2 and a molecular weight of 636.73 g/mol. Its IUPAC name is (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide
PubChem CID22848486
Molecular FormulaC27H31F3N8O3S2
Molecular Weight636.73 g/mol
Exact Mass636.19
IUPAC Name(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide
SMILES[H]/N=C(\N)N1CCCC(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)C1
InChIInChI=1S/C27H31F3N8O3S2/c1-37-23(27(28,29)30)12-20(35-37)22-8-9-24(42-22)43(40,41)36-21(11-17-14-33-19-7-3-2-6-18(17)19)25(39)34-13-16-5-4-10-38(15-16)26(31)32/h2-3,6-9,12,14,16,21,33,36H,4-5,10-11,13,15H2,1H3,(H3,31,32)(H,34,39)/t16?,21-/m1/s1
InChIKeyLWAMIVJAFCWPFD-CAWMZFRYSA-N
XLogP3.26
TPSA161.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.73
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide?
The IUPAC name of (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide (CID 22848486) is (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide.
What is the SMILES notation for (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide?
The canonical SMILES for (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide is [H]/N=C(\N)N1CCCC(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)C1.
What is the InChIKey of (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide?
The InChIKey is LWAMIVJAFCWPFD-CAWMZFRYSA-N. The full InChI is InChI=1S/C27H31F3N8O3S2/c1-37-23(27(28,29)30)12-20(35-37)22-8-9-24(42-22)43(40,41)36-21(11-17-14-33-19-7-3-2-6-18(17)19)25(39)34-13-16-5-4-10-38(15-16)26(31)32/h2-3,6-9,12,14,16,21,33,36H,4-5,10-11,13,15H2,1H3,(H3,31,32)(H,34,39)/t16?,21-/m1/s1.
What are the key properties of (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide?
(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide has a molecular weight of 636.73 g/mol, XLogP of 3.26, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]propanamide is sourced from PubChem (CID 22848486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).