(3S)-3-[3-cyclopropyl-7-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid

C26H30FN5O5 — CID 155104297

About (3S)-3-[3-cyclopropyl-7-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid

(3S)-3-[3-cyclopropyl-7-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid (PubChem CID 155104297) has the molecular formula C26H30FN5O5 and a molecular weight of 511.55 g/mol. Its IUPAC name is (3S)-3-[3-cyclopropyl-7-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-cyclopropyl-7-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid
• PubChem CID: 155104297
• Molecular Formula: C26H30FN5O5
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.22
• IUPAC Name: (3S)-3-[3-cyclopropyl-7-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N(c1cccc(F)c1)c1cc(O[C@H]2CCCN(C(=O)O)C2)nc2c(C3CC3)cnn12
• InChI: InChI=1S/C26H30FN5O5/c1-26(2,3)37-25(35)31(18-7-4-6-17(27)12-18)22-13-21(36-19-8-5-11-30(15-19)24(33)34)29-23-20(16-9-10-16)14-28-32(22)23/h4,6-7,12-14,16,19H,5,8-11,15H2,1-3H3,(H,33,34)/t19-/m0/s1
• InChIKey: SVCHBTGYMAPEHT-IBGZPJMESA-N
• XLogP: 5.34
• TPSA: 109.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-cyclopropyl-7-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid?

The IUPAC name of (3S)-3-[3-cyclopropyl-7-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid (CID 155104297) is (3S)-3-[3-cyclopropyl-7-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid.

What is the SMILES notation for (3S)-3-[3-cyclopropyl-7-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid?

The canonical SMILES for (3S)-3-[3-cyclopropyl-7-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid is CC(C)(C)OC(=O)N(c1cccc(F)c1)c1cc(O[C@H]2CCCN(C(=O)O)C2)nc2c(C3CC3)cnn12.

What is the InChIKey of (3S)-3-[3-cyclopropyl-7-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid?

The InChIKey is SVCHBTGYMAPEHT-IBGZPJMESA-N. The full InChI is InChI=1S/C26H30FN5O5/c1-26(2,3)37-25(35)31(18-7-4-6-17(27)12-18)22-13-21(36-19-8-5-11-30(15-19)24(33)34)29-23-20(16-9-10-16)14-28-32(22)23/h4,6-7,12-14,16,19H,5,8-11,15H2,1-3H3,(H,33,34)/t19-/m0/s1.

What are the key properties of (3S)-3-[3-cyclopropyl-7-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid?

(3S)-3-[3-cyclopropyl-7-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 511.55 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-cyclopropyl-7-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 155104297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).