1-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-[(2R)-6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl]urea

C22H29ClN6O3S — CID 171062665

About 1-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-[(2R)-6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl]urea

1-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-[(2R)-6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl]urea (PubChem CID 171062665) has the molecular formula C22H29ClN6O3S and a molecular weight of 493.03 g/mol. Its IUPAC name is 1-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-[(2R)-6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-[(2R)-6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl]urea
• PubChem CID: 171062665
• Molecular Formula: C22H29ClN6O3S
• Molecular Weight: 493.03 g/mol
• Exact Mass: 492.17
• IUPAC Name: 1-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-[(2R)-6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl]urea
• SMILES: CC1(C)Cc2c(-c3cc(NC(=O)N[C@@H]4CC45CCN(S(C)(=O)=O)CC5)ncc3Cl)cnn2C1
• InChI: InChI=1S/C22H29ClN6O3S/c1-21(2)9-17-15(11-25-29(17)13-21)14-8-19(24-12-16(14)23)27-20(30)26-18-10-22(18)4-6-28(7-5-22)33(3,31)32/h8,11-12,18H,4-7,9-10,13H2,1-3H3,(H2,24,26,27,30)/t18-/m1/s1
• InChIKey: LNEBKCBAWHAXEB-GOSISDBHSA-N
• XLogP: 3.12
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.03
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-[(2R)-6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl]urea?

The IUPAC name of 1-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-[(2R)-6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl]urea (CID 171062665) is 1-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-[(2R)-6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl]urea.

What is the SMILES notation for 1-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-[(2R)-6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl]urea?

The canonical SMILES for 1-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-[(2R)-6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl]urea is CC1(C)Cc2c(-c3cc(NC(=O)N[C@@H]4CC45CCN(S(C)(=O)=O)CC5)ncc3Cl)cnn2C1.

What is the InChIKey of 1-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-[(2R)-6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl]urea?

The InChIKey is LNEBKCBAWHAXEB-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29ClN6O3S/c1-21(2)9-17-15(11-25-29(17)13-21)14-8-19(24-12-16(14)23)27-20(30)26-18-10-22(18)4-6-28(7-5-22)33(3,31)32/h8,11-12,18H,4-7,9-10,13H2,1-3H3,(H2,24,26,27,30)/t18-/m1/s1.

What are the key properties of 1-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-[(2R)-6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl]urea?

1-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-[(2R)-6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl]urea has a molecular weight of 493.03 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-[(2R)-6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl]urea is sourced from PubChem (CID 171062665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).