1-[(4S)-3,3-difluoro-1-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

C25H30F5N9O2 — CID 170788838

About 1-[(4S)-3,3-difluoro-1-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

1-[(4S)-3,3-difluoro-1-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 170788838) has the molecular formula C25H30F5N9O2 and a molecular weight of 583.57 g/mol. Its IUPAC name is 1-[(4S)-3,3-difluoro-1-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[(4S)-3,3-difluoro-1-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
• PubChem CID: 170788838
• Molecular Formula: C25H30F5N9O2
• Molecular Weight: 583.57 g/mol
• Exact Mass: 583.24
• IUPAC Name: 1-[(4S)-3,3-difluoro-1-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
• SMILES: CN1CCN(c2n[nH]c3ncc(N4CC[C@H](N(C)C(=O)Nc5cc(C(F)(F)F)cn(C)c5=O)C(F)(F)C4)cc23)CC1
• InChI: InChI=1S/C25H30F5N9O2/c1-35-6-8-38(9-7-35)21-17-11-16(12-31-20(17)33-34-21)39-5-4-19(24(26,27)14-39)37(3)23(41)32-18-10-15(25(28,29)30)13-36(2)22(18)40/h10-13,19H,4-9,14H2,1-3H3,(H,32,41)(H,31,33,34)/t19-/m0/s1
• InChIKey: MABRTZAQGHELFV-IBGZPJMESA-N
• XLogP: 2.81
• TPSA: 105.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.57
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3,3-difluoro-1-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?

The IUPAC name of 1-[(4S)-3,3-difluoro-1-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (CID 170788838) is 1-[(4S)-3,3-difluoro-1-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.

What is the SMILES notation for 1-[(4S)-3,3-difluoro-1-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?

The canonical SMILES for 1-[(4S)-3,3-difluoro-1-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is CN1CCN(c2n[nH]c3ncc(N4CC[C@H](N(C)C(=O)Nc5cc(C(F)(F)F)cn(C)c5=O)C(F)(F)C4)cc23)CC1.

What is the InChIKey of 1-[(4S)-3,3-difluoro-1-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?

The InChIKey is MABRTZAQGHELFV-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30F5N9O2/c1-35-6-8-38(9-7-35)21-17-11-16(12-31-20(17)33-34-21)39-5-4-19(24(26,27)14-39)37(3)23(41)32-18-10-15(25(28,29)30)13-36(2)22(18)40/h10-13,19H,4-9,14H2,1-3H3,(H,32,41)(H,31,33,34)/t19-/m0/s1.

What are the key properties of 1-[(4S)-3,3-difluoro-1-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?

1-[(4S)-3,3-difluoro-1-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 583.57 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-3,3-difluoro-1-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 170788838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).