1-[1-[1-[3-[[5-(2-cyano-4-pyridinyl)-4-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-2-yl]methoxy]azetidin-1-yl]-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea

C49H54N12O9S2 — CID 142529230

About 1-[1-[1-[3-[[5-(2-cyano-4-pyridinyl)-4-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-2-yl]methoxy]azetidin-1-yl]-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea

1-[1-[1-[3-[[5-(2-cyano-4-pyridinyl)-4-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-2-yl]methoxy]azetidin-1-yl]-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea (PubChem CID 142529230) has the molecular formula C49H54N12O9S2 and a molecular weight of 1019.18 g/mol. Its IUPAC name is 1-[1-[1-[3-[[5-(2-cyano-4-pyridinyl)-4-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-2-yl]methoxy]azetidin-1-yl]-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea.

Molecular Properties

• Compound Name: 1-[1-[1-[3-[[5-(2-cyano-4-pyridinyl)-4-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-2-yl]methoxy]azetidin-1-yl]-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
• PubChem CID: 142529230
• Molecular Formula: C49H54N12O9S2
• Molecular Weight: 1019.18 g/mol
• Exact Mass: 1018.36
• IUPAC Name: 1-[1-[1-[3-[[5-(2-cyano-4-pyridinyl)-4-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-2-yl]methoxy]azetidin-1-yl]-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
• SMILES: COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccn(C(C)(C)CN4CC(OCC5Cc6ccc(-c7ccnc(C#N)c7)c(NC(=O)NS(=O)(=O)c7ccn(C[C@@H](C)O)n7)c6C5)C4)n2)CCC3)ccn1
• InChI: InChI=1S/C49H54N12O9S2/c1-30(62)25-60-18-14-43(55-60)71(65,66)57-48(64)54-46-39(34-12-16-51-36(22-34)24-50)11-9-33-20-31(21-41(33)46)28-70-37-26-59(27-37)29-49(2,3)61-19-15-44(56-61)72(67,68)58-47(63)53-45-38-7-5-6-32(38)8-10-40(45)35-13-17-52-42(23-35)69-4/h8-19,22-23,30-31,37,62H,5-7,20-21,25-29H2,1-4H3,(H2,53,58,63)(H2,54,57,64)/t30-,31?/m1/s1
• InChIKey: BZXRBVBBQWMGHC-PBBFAOSKSA-N
• XLogP: 4.83
• TPSA: 277.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.18
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[3-[[5-(2-cyano-4-pyridinyl)-4-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-2-yl]methoxy]azetidin-1-yl]-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?

The IUPAC name of 1-[1-[1-[3-[[5-(2-cyano-4-pyridinyl)-4-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-2-yl]methoxy]azetidin-1-yl]-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea (CID 142529230) is 1-[1-[1-[3-[[5-(2-cyano-4-pyridinyl)-4-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-2-yl]methoxy]azetidin-1-yl]-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea.

What is the SMILES notation for 1-[1-[1-[3-[[5-(2-cyano-4-pyridinyl)-4-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-2-yl]methoxy]azetidin-1-yl]-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?

The canonical SMILES for 1-[1-[1-[3-[[5-(2-cyano-4-pyridinyl)-4-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-2-yl]methoxy]azetidin-1-yl]-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea is COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccn(C(C)(C)CN4CC(OCC5Cc6ccc(-c7ccnc(C#N)c7)c(NC(=O)NS(=O)(=O)c7ccn(C[C@@H](C)O)n7)c6C5)C4)n2)CCC3)ccn1.

What is the InChIKey of 1-[1-[1-[3-[[5-(2-cyano-4-pyridinyl)-4-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-2-yl]methoxy]azetidin-1-yl]-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?

The InChIKey is BZXRBVBBQWMGHC-PBBFAOSKSA-N. The full InChI is InChI=1S/C49H54N12O9S2/c1-30(62)25-60-18-14-43(55-60)71(65,66)57-48(64)54-46-39(34-12-16-51-36(22-34)24-50)11-9-33-20-31(21-41(33)46)28-70-37-26-59(27-37)29-49(2,3)61-19-15-44(56-61)72(67,68)58-47(63)53-45-38-7-5-6-32(38)8-10-40(45)35-13-17-52-42(23-35)69-4/h8-19,22-23,30-31,37,62H,5-7,20-21,25-29H2,1-4H3,(H2,53,58,63)(H2,54,57,64)/t30-,31?/m1/s1.

What are the key properties of 1-[1-[1-[3-[[5-(2-cyano-4-pyridinyl)-4-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-2-yl]methoxy]azetidin-1-yl]-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?

1-[1-[1-[3-[[5-(2-cyano-4-pyridinyl)-4-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-2-yl]methoxy]azetidin-1-yl]-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea has a molecular weight of 1019.18 g/mol, XLogP of 4.83, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-[3-[[5-(2-cyano-4-pyridinyl)-4-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-2-yl]methoxy]azetidin-1-yl]-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea is sourced from PubChem (CID 142529230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).