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

C19H19F4N7O — CID 170788592

IUPAC1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCN(C(=O)Nc1cc(C(F)(F)F)ccn1)[C@@H]1CCN(c2cnc3[nH]ncc3c2)C[C@@H]1F
InChIInChI=1S/C19H19F4N7O/c1-29(18(31)27-16-7-12(2-4-24-16)19(21,22)23)15-3-5-30(10-14(15)20)13-6-11-8-26-28-17(11)25-9-13/h2,4,6-9,14-15H,3,5,10H2,1H3,(H,24,27,31)(H,25,26,28)/t14-,15+/m0/s1
InChIKeyANJKPBKUXJJWPF-LSDHHAIUSA-N
MW437.40 g/mol
LogP3.45
Rot. Bonds3

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

1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 170788592) has the molecular formula C19H19F4N7O and a molecular weight of 437.40 g/mol. Its IUPAC name is 1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID170788592
Molecular FormulaC19H19F4N7O
Molecular Weight437.40 g/mol
Exact Mass437.16
IUPAC Name1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCN(C(=O)Nc1cc(C(F)(F)F)ccn1)[C@@H]1CCN(c2cnc3[nH]ncc3c2)C[C@@H]1F
InChIInChI=1S/C19H19F4N7O/c1-29(18(31)27-16-7-12(2-4-24-16)19(21,22)23)15-3-5-30(10-14(15)20)13-6-11-8-26-28-17(11)25-9-13/h2,4,6-9,14-15H,3,5,10H2,1H3,(H,24,27,31)(H,25,26,28)/t14-,15+/m0/s1
InChIKeyANJKPBKUXJJWPF-LSDHHAIUSA-N
XLogP3.45
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea (CID 170788592) is 1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea is CN(C(=O)Nc1cc(C(F)(F)F)ccn1)[C@@H]1CCN(c2cnc3[nH]ncc3c2)C[C@@H]1F.
What is the InChIKey of 1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is ANJKPBKUXJJWPF-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H19F4N7O/c1-29(18(31)27-16-7-12(2-4-24-16)19(21,22)23)15-3-5-30(10-14(15)20)13-6-11-8-26-28-17(11)25-9-13/h2,4,6-9,14-15H,3,5,10H2,1H3,(H,24,27,31)(H,25,26,28)/t14-,15+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 437.40 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 170788592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).