4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid;4-methyl-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid;2-morpholin-4-ylethanamine;hydrochloride

C46H60Cl2FN9O11S2 — CID 162007491

IUPAC4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid;4-methyl-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid;2-morpholin-4-ylethanamine;hydrochloride
SMILESCC(C)(C)OC(=O)Nc1csc(C(=O)O)c1.Cc1csc(C(=O)NCCN2CCOCC2)c1.Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(Cl)cc3F)c[nH]2)cc1C(=O)O.NCCN1CCOCC1
InChIInChI=1S/C18H14ClFN4O4.C12H18N2O2S.C10H13NO4S.C6H14N2O.ClH/c1-24-8-11(6-15(24)18(27)28)23-17(26)14-5-10(7-21-14)22-16(25)12-3-2-9(19)4-13(12)20;1-10-8-11(17-9-10)12(15)13-2-3-14-4-6-16-7-5-14;1-10(2,3)15-9(14)11-6-4-7(8(12)13)16-5-6;7-1-2-8-3-5-9-6-4-8;/h2-8,21H,1H3,(H,22,25)(H,23,26)(H,27,28);8-9H,2-7H2,1H3,(H,13,15);4-5H,1-3H3,(H,11,14)(H,12,13);1-7H2;1H
InChIKeyBQLLSAYODIQIHP-UHFFFAOYSA-N
MW1069.08 g/mol
LogP6.96
Rot. Bonds13

About 4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid;4-methyl-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid;2-morpholin-4-ylethanamine;hydrochloride

4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid;4-methyl-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid;2-morpholin-4-ylethanamine;hydrochloride (PubChem CID 162007491) has the molecular formula C46H60Cl2FN9O11S2 and a molecular weight of 1069.08 g/mol. Its IUPAC name is 4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid;4-methyl-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid;2-morpholin-4-ylethanamine;hydrochloride.

Molecular Properties

Compound Name4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid;4-methyl-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid;2-morpholin-4-ylethanamine;hydrochloride
PubChem CID162007491
Molecular FormulaC46H60Cl2FN9O11S2
Molecular Weight1069.08 g/mol
Exact Mass1067.32
IUPAC Name4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid;4-methyl-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid;2-morpholin-4-ylethanamine;hydrochloride
SMILESCC(C)(C)OC(=O)Nc1csc(C(=O)O)c1.Cc1csc(C(=O)NCCN2CCOCC2)c1.Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(Cl)cc3F)c[nH]2)cc1C(=O)O.NCCN1CCOCC1
InChIInChI=1S/C18H14ClFN4O4.C12H18N2O2S.C10H13NO4S.C6H14N2O.ClH/c1-24-8-11(6-15(24)18(27)28)23-17(26)14-5-10(7-21-14)22-16(25)12-3-2-9(19)4-13(12)20;1-10-8-11(17-9-10)12(15)13-2-3-14-4-6-16-7-5-14;1-10(2,3)15-9(14)11-6-4-7(8(12)13)16-5-6;7-1-2-8-3-5-9-6-4-8;/h2-8,21H,1H3,(H,22,25)(H,23,26)(H,27,28);8-9H,2-7H2,1H3,(H,13,15);4-5H,1-3H3,(H,11,14)(H,12,13);1-7H2;1H
InChIKeyBQLLSAYODIQIHP-UHFFFAOYSA-N
XLogP6.96
TPSA271.91 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001069.08
LogP ≤ 56.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid;4-methyl-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid;2-morpholin-4-ylethanamine;hydrochloride 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 4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid;4-methyl-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid;2-morpholin-4-ylethanamine;hydrochloride?
The IUPAC name of 4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid;4-methyl-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid;2-morpholin-4-ylethanamine;hydrochloride (CID 162007491) is 4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid;4-methyl-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid;2-morpholin-4-ylethanamine;hydrochloride.
What is the SMILES notation for 4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid;4-methyl-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid;2-morpholin-4-ylethanamine;hydrochloride?
The canonical SMILES for 4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid;4-methyl-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid;2-morpholin-4-ylethanamine;hydrochloride is CC(C)(C)OC(=O)Nc1csc(C(=O)O)c1.Cc1csc(C(=O)NCCN2CCOCC2)c1.Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(Cl)cc3F)c[nH]2)cc1C(=O)O.NCCN1CCOCC1.
What is the InChIKey of 4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid;4-methyl-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid;2-morpholin-4-ylethanamine;hydrochloride?
The InChIKey is BQLLSAYODIQIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O4.C12H18N2O2S.C10H13NO4S.C6H14N2O.ClH/c1-24-8-11(6-15(24)18(27)28)23-17(26)14-5-10(7-21-14)22-16(25)12-3-2-9(19)4-13(12)20;1-10-8-11(17-9-10)12(15)13-2-3-14-4-6-16-7-5-14;1-10(2,3)15-9(14)11-6-4-7(8(12)13)16-5-6;7-1-2-8-3-5-9-6-4-8;/h2-8,21H,1H3,(H,22,25)(H,23,26)(H,27,28);8-9H,2-7H2,1H3,(H,13,15);4-5H,1-3H3,(H,11,14)(H,12,13);1-7H2;1H.
What are the key properties of 4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid;4-methyl-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid;2-morpholin-4-ylethanamine;hydrochloride?
4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid;4-methyl-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid;2-morpholin-4-ylethanamine;hydrochloride has a molecular weight of 1069.08 g/mol, XLogP of 6.96, 13 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid;4-methyl-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid;2-morpholin-4-ylethanamine;hydrochloride is sourced from PubChem (CID 162007491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).