1-[(4R)-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 170788681

IUPAC1-[(4R)-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
SMILESCN1CCN(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
InChIInChI=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-/m1/s1
InChIKeyMABRTZAQGHELFV-LJQANCHMSA-N
MW583.57 g/mol
LogP2.81
Rot. Bonds4

About 1-[(4R)-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-[(4R)-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 170788681) has the molecular formula C25H30F5N9O2 and a molecular weight of 583.57 g/mol. Its IUPAC name is 1-[(4R)-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 Name1-[(4R)-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 CID170788681
Molecular FormulaC25H30F5N9O2
Molecular Weight583.57 g/mol
Exact Mass583.24
IUPAC Name1-[(4R)-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
SMILESCN1CCN(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
InChIInChI=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-/m1/s1
InChIKeyMABRTZAQGHELFV-LJQANCHMSA-N
XLogP2.81
TPSA105.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.57
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(4R)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-7-[[4-(1H-pyrazolo[5,4-b]pyridin-6-yl)piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one
CID 168271645
4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-N-[2-oxo-5-(1H-pyrazol-5-yl)-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxamide
CID 11849024
N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
CID 57385369
US9593097, Example 167
CID 121409083
US9593097, Example 166
CID 121409245
US9593097, Example 370
CID 121409624
N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-[[1-(6-methyl-3-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449209
N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[1-(5-methyl-3-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137450002
N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-[[1-(2-methyl-3-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137450075
N-cyclopropyl-5-[[1-(5-fluoro-3-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137450201
N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-[(2-oxo-1-pyridin-3-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137450227
N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(5-fluoro-3-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137450293

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-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-[(4R)-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 170788681) is 1-[(4R)-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-[(4R)-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-[(4R)-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-[(4R)-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-LJQANCHMSA-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-/m1/s1.
What are the key properties of 1-[(4R)-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-[(4R)-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-[(4R)-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 170788681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).