(2S,4R)-1-[2-[5-(2-aminopyrimidin-5-yl)-3-(1-hydroxyethyl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide

C25H25F4N9O3 — CID 126670595

About (2S,4R)-1-[2-[5-(2-aminopyrimidin-5-yl)-3-(1-hydroxyethyl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[5-(2-aminopyrimidin-5-yl)-3-(1-hydroxyethyl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide (PubChem CID 126670595) has the molecular formula C25H25F4N9O3 and a molecular weight of 575.53 g/mol. Its IUPAC name is (2S,4R)-1-[2-[5-(2-aminopyrimidin-5-yl)-3-(1-hydroxyethyl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[5-(2-aminopyrimidin-5-yl)-3-(1-hydroxyethyl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 126670595
• Molecular Formula: C25H25F4N9O3
• Molecular Weight: 575.53 g/mol
• Exact Mass: 575.20
• IUPAC Name: (2S,4R)-1-[2-[5-(2-aminopyrimidin-5-yl)-3-(1-hydroxyethyl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
• SMILES: CC(O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccn(CC(F)(F)F)n2)c2ccc(-c3cnc(N)nc3)cc12
• InChI: InChI=1S/C25H25F4N9O3/c1-13(39)22-17-6-14(15-8-31-24(30)32-9-15)2-3-18(17)38(35-22)11-21(40)37-10-16(26)7-19(37)23(41)33-20-4-5-36(34-20)12-25(27,28)29/h2-6,8-9,13,16,19,39H,7,10-12H2,1H3,(H2,30,31,32)(H,33,34,41)/t13?,16-,19+/m1/s1
• InChIKey: KYSCUFXPDOXMCY-HIYLDEIPSA-N
• XLogP: 2.47
• TPSA: 157.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.53
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[5-(2-aminopyrimidin-5-yl)-3-(1-hydroxyethyl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[5-(2-aminopyrimidin-5-yl)-3-(1-hydroxyethyl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide (CID 126670595) is (2S,4R)-1-[2-[5-(2-aminopyrimidin-5-yl)-3-(1-hydroxyethyl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[5-(2-aminopyrimidin-5-yl)-3-(1-hydroxyethyl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[5-(2-aminopyrimidin-5-yl)-3-(1-hydroxyethyl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide is CC(O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccn(CC(F)(F)F)n2)c2ccc(-c3cnc(N)nc3)cc12.

What is the InChIKey of (2S,4R)-1-[2-[5-(2-aminopyrimidin-5-yl)-3-(1-hydroxyethyl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is KYSCUFXPDOXMCY-HIYLDEIPSA-N. The full InChI is InChI=1S/C25H25F4N9O3/c1-13(39)22-17-6-14(15-8-31-24(30)32-9-15)2-3-18(17)38(35-22)11-21(40)37-10-16(26)7-19(37)23(41)33-20-4-5-36(34-20)12-25(27,28)29/h2-6,8-9,13,16,19,39H,7,10-12H2,1H3,(H2,30,31,32)(H,33,34,41)/t13?,16-,19+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[5-(2-aminopyrimidin-5-yl)-3-(1-hydroxyethyl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[5-(2-aminopyrimidin-5-yl)-3-(1-hydroxyethyl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 575.53 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[5-(2-aminopyrimidin-5-yl)-3-(1-hydroxyethyl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126670595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).