2-amino-6-chloro-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide

C30H44ClFN8O — CID 137284636

About 2-amino-6-chloro-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide

2-amino-6-chloro-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide (PubChem CID 137284636) has the molecular formula C30H44ClFN8O and a molecular weight of 587.19 g/mol. Its IUPAC name is 2-amino-6-chloro-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-6-chloro-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide
• PubChem CID: 137284636
• Molecular Formula: C30H44ClFN8O
• Molecular Weight: 587.19 g/mol
• Exact Mass: 586.33
• IUPAC Name: 2-amino-6-chloro-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide
• SMILES: Nc1nn2c(c1C(=O)Nc1cnccc1N1CCC(N3CC[C@@H](F)C3)CC1)NCC(Cl)C21CCCCCCCCC1
• InChI: InChI=1S/C30H44ClFN8O/c31-25-19-35-28-26(27(33)37-40(28)30(25)12-6-4-2-1-3-5-7-13-30)29(41)36-23-18-34-14-8-24(23)38-16-10-22(11-17-38)39-15-9-21(32)20-39/h8,14,18,21-22,25,35H,1-7,9-13,15-17,19-20H2,(H2,33,37)(H,36,41)/t21-,25?/m1/s1
• InChIKey: CKSOFVSHZXPAGD-JGKWMGOWSA-N
• XLogP: 5.38
• TPSA: 104.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.19
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide?

The IUPAC name of 2-amino-6-chloro-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide (CID 137284636) is 2-amino-6-chloro-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide.

What is the SMILES notation for 2-amino-6-chloro-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide?

The canonical SMILES for 2-amino-6-chloro-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide is Nc1nn2c(c1C(=O)Nc1cnccc1N1CCC(N3CC[C@@H](F)C3)CC1)NCC(Cl)C21CCCCCCCCC1.

What is the InChIKey of 2-amino-6-chloro-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide?

The InChIKey is CKSOFVSHZXPAGD-JGKWMGOWSA-N. The full InChI is InChI=1S/C30H44ClFN8O/c31-25-19-35-28-26(27(33)37-40(28)30(25)12-6-4-2-1-3-5-7-13-30)29(41)36-23-18-34-14-8-24(23)38-16-10-22(11-17-38)39-15-9-21(32)20-39/h8,14,18,21-22,25,35H,1-7,9-13,15-17,19-20H2,(H2,33,37)(H,36,41)/t21-,25?/m1/s1.

What are the key properties of 2-amino-6-chloro-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide?

2-amino-6-chloro-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide has a molecular weight of 587.19 g/mol, XLogP of 5.38, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-chloro-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide is sourced from PubChem (CID 137284636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).