(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;sulfane

C58H56F2N12O10S — CID 158940198

About (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;sulfane

(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;sulfane (PubChem CID 158940198) has the molecular formula C58H56F2N12O10S and a molecular weight of 1151.22 g/mol. Its IUPAC name is (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;sulfane.

Molecular Properties

• Compound Name: (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;sulfane
• PubChem CID: 158940198
• Molecular Formula: C58H56F2N12O10S
• Molecular Weight: 1151.22 g/mol
• Exact Mass: 1150.39
• IUPAC Name: (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;sulfane
• SMILES: COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(On2nnc3ccccc32)n1.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(N[C@@H](C)CO)n2)ccc1F.S
• InChI: InChI=1S/C31H26FN7O5.C27H28FN5O5.H2S/c1-17-13-18(7-11-22(17)32)16-33-28(40)25-15-26(36-31(35-25)44-39-27-6-4-3-5-24(27)37-38-39)29(41)34-23-12-9-19-14-20(30(42)43-2)8-10-21(19)23;1-14-9-16(3-7-20(14)28)12-29-24(35)22-11-23(33-27(32-22)30-15(2)13-34)25(36)31-21-8-5-17-10-18(26(37)38)4-6-19(17)21;/h3-8,10-11,13-15,23H,9,12,16H2,1-2H3,(H,33,40)(H,34,41);3-4,6-7,9-11,15,21,34H,5,8,12-13H2,1-2H3,(H,29,35)(H,31,36)(H,37,38)(H,30,32,33);1H2/t23-;15-,21-;/m00./s1
• InChIKey: JKDNMCFZDRRKPV-JOSHNNQASA-N
• XLogP: 6.52
• TPSA: 303.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1151.22
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;sulfane?

The IUPAC name of (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;sulfane (CID 158940198) is (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;sulfane.

What is the SMILES notation for (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;sulfane?

The canonical SMILES for (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;sulfane is COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(On2nnc3ccccc32)n1.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(N[C@@H](C)CO)n2)ccc1F.S.

What is the InChIKey of (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;sulfane?

The InChIKey is JKDNMCFZDRRKPV-JOSHNNQASA-N. The full InChI is InChI=1S/C31H26FN7O5.C27H28FN5O5.H2S/c1-17-13-18(7-11-22(17)32)16-33-28(40)25-15-26(36-31(35-25)44-39-27-6-4-3-5-24(27)37-38-39)29(41)34-23-12-9-19-14-20(30(42)43-2)8-10-21(19)23;1-14-9-16(3-7-20(14)28)12-29-24(35)22-11-23(33-27(32-22)30-15(2)13-34)25(36)31-21-8-5-17-10-18(26(37)38)4-6-19(17)21;/h3-8,10-11,13-15,23H,9,12,16H2,1-2H3,(H,33,40)(H,34,41);3-4,6-7,9-11,15,21,34H,5,8,12-13H2,1-2H3,(H,29,35)(H,31,36)(H,37,38)(H,30,32,33);1H2/t23-;15-,21-;/m00./s1.

What are the key properties of (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;sulfane?

(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;sulfane has a molecular weight of 1151.22 g/mol, XLogP of 6.52, 17 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;sulfane is sourced from PubChem (CID 158940198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).