4-azaspiro[2.5]octan-7-yl-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;4-chloro-6-isocyanopyrimidine;tetrakis(6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carboxamide);[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(6-isocyanopyrimidin-4-yl)-4-azaspiro[2.5]octan-7-yl]methanone;[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone;spiro[2.5]octane-7-carboxylic acid

C159H163ClF14N38O13 — CID 167545485

About 4-azaspiro[2.5]octan-7-yl-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;4-chloro-6-isocyanopyrimidine;tetrakis(6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carboxamide);[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(6-isocyanopyrimidin-4-yl)-4-azaspiro[2.5]octan-7-yl]methanone;[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone;spiro[2.5]octane-7-carboxylic acid

4-azaspiro[2.5]octan-7-yl-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;4-chloro-6-isocyanopyrimidine;tetrakis(6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carboxamide);[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(6-isocyanopyrimidin-4-yl)-4-azaspiro[2.5]octan-7-yl]methanone;[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone;spiro[2.5]octane-7-carboxylic acid (PubChem CID 167545485) has the molecular formula C159H163ClF14N38O13 and a molecular weight of 3115.73 g/mol. Its IUPAC name is 4-azaspiro[2.5]octan-7-yl-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;4-chloro-6-isocyanopyrimidine;tetrakis(6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carboxamide);[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(6-isocyanopyrimidin-4-yl)-4-azaspiro[2.5]octan-7-yl]methanone;[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone;spiro[2.5]octane-7-carboxylic acid.

Molecular Properties

• Compound Name: 4-azaspiro[2.5]octan-7-yl-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;4-chloro-6-isocyanopyrimidine;tetrakis(6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carboxamide);[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(6-isocyanopyrimidin-4-yl)-4-azaspiro[2.5]octan-7-yl]methanone;[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone;spiro[2.5]octane-7-carboxylic acid
• PubChem CID: 167545485
• Molecular Formula: C159H163ClF14N38O13
• Molecular Weight: 3115.73 g/mol
• Exact Mass: 3113.27
• IUPAC Name: 4-azaspiro[2.5]octan-7-yl-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;4-chloro-6-isocyanopyrimidine;tetrakis(6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carboxamide);[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(6-isocyanopyrimidin-4-yl)-4-azaspiro[2.5]octan-7-yl]methanone;[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone;spiro[2.5]octane-7-carboxylic acid
• SMILES: NC(=O)c1cc(N2CCC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)CC23CC3)ncn1.NC(=O)c1cc(N2CCC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)CC23CC3)ncn1.NC(=O)c1cc(N2CCC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)CC23CC3)ncn1.NC(=O)c1cc(N2CCC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)CC23CC3)ncn1.O=C(C1CCCC2(CC2)C1)N1N=CCC1c1cc(F)cc(F)c1.O=C(C1CCNC2(CC2)C1)N1N=CCC1c1cc(F)cc(F)c1.O=C(O)C1CCCC2(CC2)C1.[C-]#[N+]c1cc(Cl)ncn1.[C-]#[N+]c1cc(N2CCC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)CC23CC3)ncn1
• InChI: InChI=1S/4C22H22F2N6O2.C22H20F2N6O.C18H20F2N2O.C17H19F2N3O.C9H14O2.C5H2ClN3/c4*23-15-7-14(8-16(24)9-15)18-1-5-28-30(18)21(32)13-2-6-29(22(11-13)3-4-22)19-10-17(20(25)31)26-12-27-19;1-25-19-11-20(27-13-26-19)29-7-3-14(12-22(29)4-5-22)21(31)30-18(2-6-28-30)15-8-16(23)10-17(24)9-15;19-14-8-13(9-15(20)10-14)16-3-7-21-22(16)17(23)12-2-1-4-18(11-12)5-6-18;18-13-7-12(8-14(19)9-13)15-2-6-21-22(15)16(23)11-1-5-20-17(10-11)3-4-17;10-8(11)7-2-1-3-9(6-7)4-5-9;1-7-5-2-4(6)8-3-9-5/h4*5,7-10,12-13,18H,1-4,6,11H2,(H2,25,31);6,8-11,13-14,18H,2-5,7,12H2;7-10,12,16H,1-6,11H2;6-9,11,15,20H,1-5,10H2;7H,1-6H2,(H,10,11);2-3H
• InChIKey: BSTJIFAVZUQVJL-UHFFFAOYSA-N
• XLogP: 24.94
• TPSA: 629.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 37
• Rotatable Bonds: 24
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3115.73
LogP ≤ 5	24.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-azaspiro[2.5]octan-7-yl-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;4-chloro-6-isocyanopyrimidine;tetrakis(6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carboxamide);[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(6-isocyanopyrimidin-4-yl)-4-azaspiro[2.5]octan-7-yl]methanone;[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone;spiro[2.5]octane-7-carboxylic acid?

The IUPAC name of 4-azaspiro[2.5]octan-7-yl-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;4-chloro-6-isocyanopyrimidine;tetrakis(6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carboxamide);[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(6-isocyanopyrimidin-4-yl)-4-azaspiro[2.5]octan-7-yl]methanone;[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone;spiro[2.5]octane-7-carboxylic acid (CID 167545485) is 4-azaspiro[2.5]octan-7-yl-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;4-chloro-6-isocyanopyrimidine;tetrakis(6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carboxamide);[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(6-isocyanopyrimidin-4-yl)-4-azaspiro[2.5]octan-7-yl]methanone;[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone;spiro[2.5]octane-7-carboxylic acid.

What is the SMILES notation for 4-azaspiro[2.5]octan-7-yl-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;4-chloro-6-isocyanopyrimidine;tetrakis(6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carboxamide);[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(6-isocyanopyrimidin-4-yl)-4-azaspiro[2.5]octan-7-yl]methanone;[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone;spiro[2.5]octane-7-carboxylic acid?

The canonical SMILES for 4-azaspiro[2.5]octan-7-yl-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;4-chloro-6-isocyanopyrimidine;tetrakis(6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carboxamide);[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(6-isocyanopyrimidin-4-yl)-4-azaspiro[2.5]octan-7-yl]methanone;[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone;spiro[2.5]octane-7-carboxylic acid is NC(=O)c1cc(N2CCC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)CC23CC3)ncn1.NC(=O)c1cc(N2CCC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)CC23CC3)ncn1.NC(=O)c1cc(N2CCC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)CC23CC3)ncn1.NC(=O)c1cc(N2CCC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)CC23CC3)ncn1.O=C(C1CCCC2(CC2)C1)N1N=CCC1c1cc(F)cc(F)c1.O=C(C1CCNC2(CC2)C1)N1N=CCC1c1cc(F)cc(F)c1.O=C(O)C1CCCC2(CC2)C1.[C-]#[N+]c1cc(Cl)ncn1.[C-]#[N+]c1cc(N2CCC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)CC23CC3)ncn1.

What is the InChIKey of 4-azaspiro[2.5]octan-7-yl-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;4-chloro-6-isocyanopyrimidine;tetrakis(6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carboxamide);[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(6-isocyanopyrimidin-4-yl)-4-azaspiro[2.5]octan-7-yl]methanone;[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone;spiro[2.5]octane-7-carboxylic acid?

The InChIKey is BSTJIFAVZUQVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C22H22F2N6O2.C22H20F2N6O.C18H20F2N2O.C17H19F2N3O.C9H14O2.C5H2ClN3/c4*23-15-7-14(8-16(24)9-15)18-1-5-28-30(18)21(32)13-2-6-29(22(11-13)3-4-22)19-10-17(20(25)31)26-12-27-19;1-25-19-11-20(27-13-26-19)29-7-3-14(12-22(29)4-5-22)21(31)30-18(2-6-28-30)15-8-16(23)10-17(24)9-15;19-14-8-13(9-15(20)10-14)16-3-7-21-22(16)17(23)12-2-1-4-18(11-12)5-6-18;18-13-7-12(8-14(19)9-13)15-2-6-21-22(15)16(23)11-1-5-20-17(10-11)3-4-17;10-8(11)7-2-1-3-9(6-7)4-5-9;1-7-5-2-4(6)8-3-9-5/h4*5,7-10,12-13,18H,1-4,6,11H2,(H2,25,31);6,8-11,13-14,18H,2-5,7,12H2;7-10,12,16H,1-6,11H2;6-9,11,15,20H,1-5,10H2;7H,1-6H2,(H,10,11);2-3H.

What are the key properties of 4-azaspiro[2.5]octan-7-yl-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;4-chloro-6-isocyanopyrimidine;tetrakis(6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carboxamide);[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(6-isocyanopyrimidin-4-yl)-4-azaspiro[2.5]octan-7-yl]methanone;[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone;spiro[2.5]octane-7-carboxylic acid?

4-azaspiro[2.5]octan-7-yl-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;4-chloro-6-isocyanopyrimidine;tetrakis(6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carboxamide);[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(6-isocyanopyrimidin-4-yl)-4-azaspiro[2.5]octan-7-yl]methanone;[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone;spiro[2.5]octane-7-carboxylic acid has a molecular weight of 3115.73 g/mol, XLogP of 24.94, 24 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-azaspiro[2.5]octan-7-yl-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;4-chloro-6-isocyanopyrimidine;tetrakis(6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carboxamide);[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(6-isocyanopyrimidin-4-yl)-4-azaspiro[2.5]octan-7-yl]methanone;[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone;spiro[2.5]octane-7-carboxylic acid is sourced from PubChem (CID 167545485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).