2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorophenyl]-1-azaspiro[5.10]hexadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide

C36H48F2N8O2 — CID 129133551

IUPAC2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorophenyl]-1-azaspiro[5.10]hexadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cc(F)cnc2c1C(=O)NC1C(c2ccc(C(=O)N3CCN4CCC3CC4)cc2F)CCNC12CCCCCCCCCC2
InChIInChI=1S/C36H48F2N8O2/c37-25-22-40-33-30(32(39)43-46(33)23-25)34(47)42-31-28(11-16-41-36(31)14-7-5-3-1-2-4-6-8-15-36)27-10-9-24(21-29(27)38)35(48)45-20-19-44-17-12-26(45)13-18-44/h9-10,21-23,26,28,31,41H,1-8,11-20H2,(H2,39,43)(H,42,47)
InChIKeyUSSSHSHQSJGHHQ-UHFFFAOYSA-N
MW662.83 g/mol
LogP5.04
Rot. Bonds4

About 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorophenyl]-1-azaspiro[5.10]hexadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorophenyl]-1-azaspiro[5.10]hexadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129133551) has the molecular formula C36H48F2N8O2 and a molecular weight of 662.83 g/mol. Its IUPAC name is 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorophenyl]-1-azaspiro[5.10]hexadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorophenyl]-1-azaspiro[5.10]hexadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129133551
Molecular FormulaC36H48F2N8O2
Molecular Weight662.83 g/mol
Exact Mass662.39
IUPAC Name2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorophenyl]-1-azaspiro[5.10]hexadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cc(F)cnc2c1C(=O)NC1C(c2ccc(C(=O)N3CCN4CCC3CC4)cc2F)CCNC12CCCCCCCCCC2
InChIInChI=1S/C36H48F2N8O2/c37-25-22-40-33-30(32(39)43-46(33)23-25)34(47)42-31-28(11-16-41-36(31)14-7-5-3-1-2-4-6-8-15-36)27-10-9-24(21-29(27)38)35(48)45-20-19-44-17-12-26(45)13-18-44/h9-10,21-23,26,28,31,41H,1-8,11-20H2,(H2,39,43)(H,42,47)
InChIKeyUSSSHSHQSJGHHQ-UHFFFAOYSA-N
XLogP5.04
TPSA120.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.83
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorophenyl]-1-azaspiro[5.10]hexadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorophenyl]-1-azaspiro[5.10]hexadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorophenyl]-1-azaspiro[5.10]hexadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129133551) is 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorophenyl]-1-azaspiro[5.10]hexadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorophenyl]-1-azaspiro[5.10]hexadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorophenyl]-1-azaspiro[5.10]hexadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2cc(F)cnc2c1C(=O)NC1C(c2ccc(C(=O)N3CCN4CCC3CC4)cc2F)CCNC12CCCCCCCCCC2.
What is the InChIKey of 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorophenyl]-1-azaspiro[5.10]hexadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is USSSHSHQSJGHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48F2N8O2/c37-25-22-40-33-30(32(39)43-46(33)23-25)34(47)42-31-28(11-16-41-36(31)14-7-5-3-1-2-4-6-8-15-36)27-10-9-24(21-29(27)38)35(48)45-20-19-44-17-12-26(45)13-18-44/h9-10,21-23,26,28,31,41H,1-8,11-20H2,(H2,39,43)(H,42,47).
What are the key properties of 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorophenyl]-1-azaspiro[5.10]hexadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorophenyl]-1-azaspiro[5.10]hexadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 662.83 g/mol, XLogP of 5.04, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorophenyl]-1-azaspiro[5.10]hexadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129133551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).