(2S,4R)-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-1-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide

C30H26F5N7O4 — CID 126670642

About (2S,4R)-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-1-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-1-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 126670642) has the molecular formula C30H26F5N7O4 and a molecular weight of 643.57 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-1-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-1-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 126670642
• Molecular Formula: C30H26F5N7O4
• Molecular Weight: 643.57 g/mol
• Exact Mass: 643.20
• IUPAC Name: (2S,4R)-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-1-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc2ncc(-c3ccc4c(c3)c(C(C)O)nn4CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(OC(F)(F)F)c3F)cn2n1
• InChI: InChI=1S/C30H26F5N7O4/c1-15-8-25-36-11-18(12-42(25)38-15)17-6-7-22-20(9-17)28(16(2)43)39-41(22)14-26(44)40-13-19(31)10-23(40)29(45)37-21-4-3-5-24(27(21)32)46-30(33,34)35/h3-9,11-12,16,19,23,43H,10,13-14H2,1-2H3,(H,37,45)/t16?,19-,23+/m1/s1
• InChIKey: NVXNRGDNWBTLOE-LXOFRAJOSA-N
• XLogP: 4.72
• TPSA: 126.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.57
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-1-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-1-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide (CID 126670642) is (2S,4R)-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-1-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-1-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-1-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide is Cc1cc2ncc(-c3ccc4c(c3)c(C(C)O)nn4CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(OC(F)(F)F)c3F)cn2n1.

What is the InChIKey of (2S,4R)-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-1-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is NVXNRGDNWBTLOE-LXOFRAJOSA-N. The full InChI is InChI=1S/C30H26F5N7O4/c1-15-8-25-36-11-18(12-42(25)38-15)17-6-7-22-20(9-17)28(16(2)43)39-41(22)14-26(44)40-13-19(31)10-23(40)29(45)37-21-4-3-5-24(27(21)32)46-30(33,34)35/h3-9,11-12,16,19,23,43H,10,13-14H2,1-2H3,(H,37,45)/t16?,19-,23+/m1/s1.

What are the key properties of (2S,4R)-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-1-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-1-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 643.57 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-1-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126670642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).