(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid

C25H22F7N7O4 — CID 157046731

About (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid

(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid (PubChem CID 157046731) has the molecular formula C25H22F7N7O4 and a molecular weight of 617.48 g/mol. Its IUPAC name is (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 157046731
• Molecular Formula: C25H22F7N7O4
• Molecular Weight: 617.48 g/mol
• Exact Mass: 617.16
• IUPAC Name: (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(NC2=NCC(F)CN2)c2cn[nH]c2c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H22F7N7O4/c26-15-7-34-23(35-8-15)38-18-3-12(4-19-16(18)9-36-39-19)22(43)33-10-20(40)37-17(6-21(41)42)11-1-13(24(27,28)29)5-14(2-11)25(30,31)32/h1-5,9,15,17H,6-8,10H2,(H,33,43)(H,36,39)(H,37,40)(H,41,42)(H2,34,35,38)/t17-/m0/s1
• InChIKey: HZKFGZIJFYFAGL-KRWDZBQOSA-N
• XLogP: 3.37
• TPSA: 160.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.48
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid (CID 157046731) is (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(NC2=NCC(F)CN2)c2cn[nH]c2c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid?

The InChIKey is HZKFGZIJFYFAGL-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22F7N7O4/c26-15-7-34-23(35-8-15)38-18-3-12(4-19-16(18)9-36-39-19)22(43)33-10-20(40)37-17(6-21(41)42)11-1-13(24(27,28)29)5-14(2-11)25(30,31)32/h1-5,9,15,17H,6-8,10H2,(H,33,43)(H,36,39)(H,37,40)(H,41,42)(H2,34,35,38)/t17-/m0/s1.

What are the key properties of (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid?

(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid has a molecular weight of 617.48 g/mol, XLogP of 3.37, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 157046731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).