2-[6-amino-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-N-[2-(3-chloro-4-pyridinyl)propan-2-yl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide

C30H33ClN8O2 — CID 170429131

About 2-[6-amino-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-N-[2-(3-chloro-4-pyridinyl)propan-2-yl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide

2-[6-amino-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-N-[2-(3-chloro-4-pyridinyl)propan-2-yl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide (PubChem CID 170429131) has the molecular formula C30H33ClN8O2 and a molecular weight of 573.10 g/mol. Its IUPAC name is 2-[6-amino-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-N-[2-(3-chloro-4-pyridinyl)propan-2-yl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide.

Molecular Properties

• Compound Name: 2-[6-amino-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-N-[2-(3-chloro-4-pyridinyl)propan-2-yl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
• PubChem CID: 170429131
• Molecular Formula: C30H33ClN8O2
• Molecular Weight: 573.10 g/mol
• Exact Mass: 572.24
• IUPAC Name: 2-[6-amino-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-N-[2-(3-chloro-4-pyridinyl)propan-2-yl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
• SMILES: CC(Oc1cc(-c2cc3n(n2)CCC32CCN(C(=O)NC(C)(C)c3ccncc3Cl)C2)cnc1N)c1ccncc1
• InChI: InChI=1S/C30H33ClN8O2/c1-19(20-4-9-33-10-5-20)41-25-14-21(16-35-27(25)32)24-15-26-30(8-13-39(26)37-24)7-12-38(18-30)28(40)36-29(2,3)22-6-11-34-17-23(22)31/h4-6,9-11,14-17,19H,7-8,12-13,18H2,1-3H3,(H2,32,35)(H,36,40)
• InChIKey: DTMHWIUKZQWPKO-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 124.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.10
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-N-[2-(3-chloro-4-pyridinyl)propan-2-yl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?

The IUPAC name of 2-[6-amino-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-N-[2-(3-chloro-4-pyridinyl)propan-2-yl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide (CID 170429131) is 2-[6-amino-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-N-[2-(3-chloro-4-pyridinyl)propan-2-yl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide.

What is the SMILES notation for 2-[6-amino-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-N-[2-(3-chloro-4-pyridinyl)propan-2-yl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?

The canonical SMILES for 2-[6-amino-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-N-[2-(3-chloro-4-pyridinyl)propan-2-yl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide is CC(Oc1cc(-c2cc3n(n2)CCC32CCN(C(=O)NC(C)(C)c3ccncc3Cl)C2)cnc1N)c1ccncc1.

What is the InChIKey of 2-[6-amino-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-N-[2-(3-chloro-4-pyridinyl)propan-2-yl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?

The InChIKey is DTMHWIUKZQWPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN8O2/c1-19(20-4-9-33-10-5-20)41-25-14-21(16-35-27(25)32)24-15-26-30(8-13-39(26)37-24)7-12-38(18-30)28(40)36-29(2,3)22-6-11-34-17-23(22)31/h4-6,9-11,14-17,19H,7-8,12-13,18H2,1-3H3,(H2,32,35)(H,36,40).

What are the key properties of 2-[6-amino-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-N-[2-(3-chloro-4-pyridinyl)propan-2-yl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?

2-[6-amino-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-N-[2-(3-chloro-4-pyridinyl)propan-2-yl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide has a molecular weight of 573.10 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-(1-pyridin-4-ylethoxy)-3-pyridinyl]-N-[2-(3-chloro-4-pyridinyl)propan-2-yl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide is sourced from PubChem (CID 170429131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).