5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6R)-9-fluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one

C38H40F2N12O3 — CID 158125028

About 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6R)-9-fluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one

5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6R)-9-fluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one (PubChem CID 158125028) has the molecular formula C38H40F2N12O3 and a molecular weight of 750.82 g/mol. Its IUPAC name is 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6R)-9-fluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one.

Molecular Properties

• Compound Name: 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6R)-9-fluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
• PubChem CID: 158125028
• Molecular Formula: C38H40F2N12O3
• Molecular Weight: 750.82 g/mol
• Exact Mass: 750.33
• IUPAC Name: 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6R)-9-fluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
• SMILES: NCCCc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)O)c2n1.O=C1NCCCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc1c3n2
• InChI: InChI=1S/C19H21FN6O2.C19H19FN6O/c20-12-9-13(15(22-10-12)3-1-6-21)16-4-2-7-25(16)17-5-8-26-18(24-17)14(11-23-26)19(27)28;20-12-9-13-15(22-10-12)3-1-6-21-19(27)14-11-23-26-8-5-17(24-18(14)26)25-7-2-4-16(13)25/h5,8-11,16H,1-4,6-7,21H2,(H,27,28);5,8-11,16H,1-4,6-7H2,(H,21,27)/t2*16-/m11/s1
• InChIKey: FSBIMBRISDJQMX-RWVWGXEFSA-N
• XLogP: 4.48
• TPSA: 185.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.82
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6R)-9-fluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one?

The IUPAC name of 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6R)-9-fluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one (CID 158125028) is 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6R)-9-fluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one.

What is the SMILES notation for 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6R)-9-fluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one?

The canonical SMILES for 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6R)-9-fluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one is NCCCc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)O)c2n1.O=C1NCCCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc1c3n2.

What is the InChIKey of 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6R)-9-fluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one?

The InChIKey is FSBIMBRISDJQMX-RWVWGXEFSA-N. The full InChI is InChI=1S/C19H21FN6O2.C19H19FN6O/c20-12-9-13(15(22-10-12)3-1-6-21)16-4-2-7-25(16)17-5-8-26-18(24-17)14(11-23-26)19(27)28;20-12-9-13-15(22-10-12)3-1-6-21-19(27)14-11-23-26-8-5-17(24-18(14)26)25-7-2-4-16(13)25/h5,8-11,16H,1-4,6-7,21H2,(H,27,28);5,8-11,16H,1-4,6-7H2,(H,21,27)/t2*16-/m11/s1.

What are the key properties of 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6R)-9-fluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one?

5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6R)-9-fluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one has a molecular weight of 750.82 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6R)-9-fluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one is sourced from PubChem (CID 158125028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).