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

C21H24F4N8O2 — CID 170788582

IUPAC1-[(3R,4S)-3-fluoro-1-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCNc1n[nH]c2ncc(N3CC[C@H](N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)[C@H](F)C3)cc12
InChIInChI=1S/C21H24F4N8O2/c1-26-17-13-7-12(8-27-18(13)30-29-17)33-5-4-16(14(22)10-33)32(3)20(35)28-15-6-11(21(23,24)25)9-31(2)19(15)34/h6-9,14,16H,4-5,10H2,1-3H3,(H,28,35)(H2,26,27,29,30)/t14-,16+/m1/s1
InChIKeyFHYYJZDVRSYZRB-ZBFHGGJFSA-N
MW496.47 g/mol
LogP2.80
Rot. Bonds4

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

1-[(3R,4S)-3-fluoro-1-[3-(methylamino)-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 170788582) has the molecular formula C21H24F4N8O2 and a molecular weight of 496.47 g/mol. Its IUPAC name is 1-[(3R,4S)-3-fluoro-1-[3-(methylamino)-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-[(3R,4S)-3-fluoro-1-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID170788582
Molecular FormulaC21H24F4N8O2
Molecular Weight496.47 g/mol
Exact Mass496.20
IUPAC Name1-[(3R,4S)-3-fluoro-1-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCNc1n[nH]c2ncc(N3CC[C@H](N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)[C@H](F)C3)cc12
InChIInChI=1S/C21H24F4N8O2/c1-26-17-13-7-12(8-27-18(13)30-29-17)33-5-4-16(14(22)10-33)32(3)20(35)28-15-6-11(21(23,24)25)9-31(2)19(15)34/h6-9,14,16H,4-5,10H2,1-3H3,(H,28,35)(H2,26,27,29,30)/t14-,16+/m1/s1
InChIKeyFHYYJZDVRSYZRB-ZBFHGGJFSA-N
XLogP2.80
TPSA111.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(3R,4S)-3-fluoro-1-[3-(methylamino)-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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-fluoro-1-[3-(methylamino)-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-[(3R,4S)-3-fluoro-1-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (CID 170788582) is 1-[(3R,4S)-3-fluoro-1-[3-(methylamino)-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-[(3R,4S)-3-fluoro-1-[3-(methylamino)-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-[(3R,4S)-3-fluoro-1-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is CNc1n[nH]c2ncc(N3CC[C@H](N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)[C@H](F)C3)cc12.
What is the InChIKey of 1-[(3R,4S)-3-fluoro-1-[3-(methylamino)-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 FHYYJZDVRSYZRB-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H24F4N8O2/c1-26-17-13-7-12(8-27-18(13)30-29-17)33-5-4-16(14(22)10-33)32(3)20(35)28-15-6-11(21(23,24)25)9-31(2)19(15)34/h6-9,14,16H,4-5,10H2,1-3H3,(H,28,35)(H2,26,27,29,30)/t14-,16+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-fluoro-1-[3-(methylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[(3R,4S)-3-fluoro-1-[3-(methylamino)-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 496.47 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-fluoro-1-[3-(methylamino)-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 170788582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).