1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

C26H28FN7O2 — CID 121416619

IUPAC1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCOc1cccc(F)c1CN1CCC[C@@H](NC(=O)Nc2cc3cnn(-c4ccnc(C)c4)c3cn2)C1
InChIInChI=1S/C26H28FN7O2/c1-17-11-20(8-9-28-17)34-23-14-29-25(12-18(23)13-30-34)32-26(35)31-19-5-4-10-33(15-19)16-21-22(27)6-3-7-24(21)36-2/h3,6-9,11-14,19H,4-5,10,15-16H2,1-2H3,(H2,29,31,32,35)/t19-/m1/s1
InChIKeyJCGMQPGTOWBWMM-LJQANCHMSA-N
MW489.56 g/mol
LogP4.06
Rot. Bonds6

About 1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 121416619) has the molecular formula C26H28FN7O2 and a molecular weight of 489.56 g/mol. Its IUPAC name is 1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID121416619
Molecular FormulaC26H28FN7O2
Molecular Weight489.56 g/mol
Exact Mass489.23
IUPAC Name1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCOc1cccc(F)c1CN1CCC[C@@H](NC(=O)Nc2cc3cnn(-c4ccnc(C)c4)c3cn2)C1
InChIInChI=1S/C26H28FN7O2/c1-17-11-20(8-9-28-17)34-23-14-29-25(12-18(23)13-30-34)32-26(35)31-19-5-4-10-33(15-19)16-21-22(27)6-3-7-24(21)36-2/h3,6-9,11-14,19H,4-5,10,15-16H2,1-2H3,(H2,29,31,32,35)/t19-/m1/s1
InChIKeyJCGMQPGTOWBWMM-LJQANCHMSA-N
XLogP4.06
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The IUPAC name of 1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 121416619) is 1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.
What is the SMILES notation for 1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The canonical SMILES for 1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is COc1cccc(F)c1CN1CCC[C@@H](NC(=O)Nc2cc3cnn(-c4ccnc(C)c4)c3cn2)C1.
What is the InChIKey of 1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is JCGMQPGTOWBWMM-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28FN7O2/c1-17-11-20(8-9-28-17)34-23-14-29-25(12-18(23)13-30-34)32-26(35)31-19-5-4-10-33(15-19)16-21-22(27)6-3-7-24(21)36-2/h3,6-9,11-14,19H,4-5,10,15-16H2,1-2H3,(H2,29,31,32,35)/t19-/m1/s1.
What are the key properties of 1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 489.56 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 121416619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).