1-[(3S,4S)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]urea

C20H21F4N7O — CID 170788909

IUPAC1-[(3S,4S)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCc1cc(C(F)(F)F)cc(NC(=O)N(C)[C@H]2CCN(c3cnc4[nH]ncc4c3)C[C@@H]2F)n1
InChIInChI=1S/C20H21F4N7O/c1-11-5-13(20(22,23)24)7-17(27-11)28-19(32)30(2)16-3-4-31(10-15(16)21)14-6-12-8-26-29-18(12)25-9-14/h5-9,15-16H,3-4,10H2,1-2H3,(H,25,26,29)(H,27,28,32)/t15-,16-/m0/s1
InChIKeyWCTIGGNFPRELSS-HOTGVXAUSA-N
MW451.43 g/mol
LogP3.76
Rot. Bonds3

About 1-[(3S,4S)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]urea

1-[(3S,4S)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 170788909) has the molecular formula C20H21F4N7O and a molecular weight of 451.43 g/mol. Its IUPAC name is 1-[(3S,4S)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[(3S,4S)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID170788909
Molecular FormulaC20H21F4N7O
Molecular Weight451.43 g/mol
Exact Mass451.17
IUPAC Name1-[(3S,4S)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCc1cc(C(F)(F)F)cc(NC(=O)N(C)[C@H]2CCN(c3cnc4[nH]ncc4c3)C[C@@H]2F)n1
InChIInChI=1S/C20H21F4N7O/c1-11-5-13(20(22,23)24)7-17(27-11)28-19(32)30(2)16-3-4-31(10-15(16)21)14-6-12-8-26-29-18(12)25-9-14/h5-9,15-16H,3-4,10H2,1-2H3,(H,25,26,29)(H,27,28,32)/t15-,16-/m0/s1
InChIKeyWCTIGGNFPRELSS-HOTGVXAUSA-N
XLogP3.76
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[(3S,4S)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]urea (CID 170788909) is 1-[(3S,4S)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[(3S,4S)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[(3S,4S)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]urea is Cc1cc(C(F)(F)F)cc(NC(=O)N(C)[C@H]2CCN(c3cnc4[nH]ncc4c3)C[C@@H]2F)n1.
What is the InChIKey of 1-[(3S,4S)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is WCTIGGNFPRELSS-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H21F4N7O/c1-11-5-13(20(22,23)24)7-17(27-11)28-19(32)30(2)16-3-4-31(10-15(16)21)14-6-12-8-26-29-18(12)25-9-14/h5-9,15-16H,3-4,10H2,1-2H3,(H,25,26,29)(H,27,28,32)/t15-,16-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]urea?
1-[(3S,4S)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 451.43 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 170788909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).