acetic acid;1-[4-[3-amino-6-[(1S)-2,2-dimethylcyclobutyl]-1-methylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C29H31F3N6O3 — CID 143593578

About acetic acid;1-[4-[3-amino-6-[(1S)-2,2-dimethylcyclobutyl]-1-methylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

acetic acid;1-[4-[3-amino-6-[(1S)-2,2-dimethylcyclobutyl]-1-methylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 143593578) has the molecular formula C29H31F3N6O3 and a molecular weight of 568.60 g/mol. Its IUPAC name is acetic acid;1-[4-[3-amino-6-[(1S)-2,2-dimethylcyclobutyl]-1-methylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: acetic acid;1-[4-[3-amino-6-[(1S)-2,2-dimethylcyclobutyl]-1-methylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 143593578
• Molecular Formula: C29H31F3N6O3
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.24
• IUPAC Name: acetic acid;1-[4-[3-amino-6-[(1S)-2,2-dimethylcyclobutyl]-1-methylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CC(=O)O.Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc([C@H]3CCC3(C)C)nc21
• InChI: InChI=1S/C27H27F3N6O.C2H4O2/c1-26(2)12-11-20(26)21-14-19(22-23(31)35-36(3)24(22)34-21)15-7-9-17(10-8-15)32-25(37)33-18-6-4-5-16(13-18)27(28,29)30;1-2(3)4/h4-10,13-14,20H,11-12H2,1-3H3,(H2,31,35)(H2,32,33,37);1H3,(H,3,4)/t20-;/m1./s1
• InChIKey: AVEKVOGXQZYDIG-VEIFNGETSA-N
• XLogP: 6.87
• TPSA: 135.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[4-[3-amino-6-[(1S)-2,2-dimethylcyclobutyl]-1-methylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of acetic acid;1-[4-[3-amino-6-[(1S)-2,2-dimethylcyclobutyl]-1-methylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 143593578) is acetic acid;1-[4-[3-amino-6-[(1S)-2,2-dimethylcyclobutyl]-1-methylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for acetic acid;1-[4-[3-amino-6-[(1S)-2,2-dimethylcyclobutyl]-1-methylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for acetic acid;1-[4-[3-amino-6-[(1S)-2,2-dimethylcyclobutyl]-1-methylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CC(=O)O.Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc([C@H]3CCC3(C)C)nc21.

What is the InChIKey of acetic acid;1-[4-[3-amino-6-[(1S)-2,2-dimethylcyclobutyl]-1-methylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is AVEKVOGXQZYDIG-VEIFNGETSA-N. The full InChI is InChI=1S/C27H27F3N6O.C2H4O2/c1-26(2)12-11-20(26)21-14-19(22-23(31)35-36(3)24(22)34-21)15-7-9-17(10-8-15)32-25(37)33-18-6-4-5-16(13-18)27(28,29)30;1-2(3)4/h4-10,13-14,20H,11-12H2,1-3H3,(H2,31,35)(H2,32,33,37);1H3,(H,3,4)/t20-;/m1./s1.

What are the key properties of acetic acid;1-[4-[3-amino-6-[(1S)-2,2-dimethylcyclobutyl]-1-methylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

acetic acid;1-[4-[3-amino-6-[(1S)-2,2-dimethylcyclobutyl]-1-methylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 568.60 g/mol, XLogP of 6.87, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;1-[4-[3-amino-6-[(1S)-2,2-dimethylcyclobutyl]-1-methylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 143593578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).