1-[5-(4-amino-1-cyclopropylpyrazolo[4,3-c]pyridin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea

C30H30F3N9O2 — CID 171090759

About 1-[5-(4-amino-1-cyclopropylpyrazolo[4,3-c]pyridin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea

1-[5-(4-amino-1-cyclopropylpyrazolo[4,3-c]pyridin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea (PubChem CID 171090759) has the molecular formula C30H30F3N9O2 and a molecular weight of 605.63 g/mol. Its IUPAC name is 1-[5-(4-amino-1-cyclopropylpyrazolo[4,3-c]pyridin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-(4-amino-1-cyclopropylpyrazolo[4,3-c]pyridin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 171090759
• Molecular Formula: C30H30F3N9O2
• Molecular Weight: 605.63 g/mol
• Exact Mass: 605.25
• IUPAC Name: 1-[5-(4-amino-1-cyclopropylpyrazolo[4,3-c]pyridin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
• SMILES: CN1CCC(Oc2ccc(NC(=O)Nc3ccc(-c4nn(C5CC5)c5ccnc(N)c45)n4ccnc34)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C30H30F3N9O2/c1-40-13-9-19(10-14-40)44-24-7-2-17(16-20(24)30(31,32)33)37-29(43)38-21-5-6-23(41-15-12-36-28(21)41)26-25-22(8-11-35-27(25)34)42(39-26)18-3-4-18/h2,5-8,11-12,15-16,18-19H,3-4,9-10,13-14H2,1H3,(H2,34,35)(H2,37,38,43)
• InChIKey: CWFIHVPGQWYRON-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 127.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.63
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-1-cyclopropylpyrazolo[4,3-c]pyridin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[5-(4-amino-1-cyclopropylpyrazolo[4,3-c]pyridin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea (CID 171090759) is 1-[5-(4-amino-1-cyclopropylpyrazolo[4,3-c]pyridin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[5-(4-amino-1-cyclopropylpyrazolo[4,3-c]pyridin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[5-(4-amino-1-cyclopropylpyrazolo[4,3-c]pyridin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea is CN1CCC(Oc2ccc(NC(=O)Nc3ccc(-c4nn(C5CC5)c5ccnc(N)c45)n4ccnc34)cc2C(F)(F)F)CC1.

What is the InChIKey of 1-[5-(4-amino-1-cyclopropylpyrazolo[4,3-c]pyridin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?

The InChIKey is CWFIHVPGQWYRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N9O2/c1-40-13-9-19(10-14-40)44-24-7-2-17(16-20(24)30(31,32)33)37-29(43)38-21-5-6-23(41-15-12-36-28(21)41)26-25-22(8-11-35-27(25)34)42(39-26)18-3-4-18/h2,5-8,11-12,15-16,18-19H,3-4,9-10,13-14H2,1H3,(H2,34,35)(H2,37,38,43).

What are the key properties of 1-[5-(4-amino-1-cyclopropylpyrazolo[4,3-c]pyridin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?

1-[5-(4-amino-1-cyclopropylpyrazolo[4,3-c]pyridin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea has a molecular weight of 605.63 g/mol, XLogP of 5.80, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-amino-1-cyclopropylpyrazolo[4,3-c]pyridin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 171090759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).