N-(2,2-difluoropropyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide

C22H28F2N8O3 — CID 121408987

IUPACN-(2,2-difluoropropyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)NCC(C)(F)F)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1
InChIInChI=1S/C22H28F2N8O3/c1-13(11-34-3)35-21-28-18(19(33)26-12-22(2,23)24)27-20(29-21)32-9-6-14(7-10-32)16-15-5-4-8-25-17(15)31-30-16/h4-5,8,13-14H,6-7,9-12H2,1-3H3,(H,26,33)(H,25,30,31)/t13-/m1/s1
InChIKeyZVFMOCWCLGKUKP-CYBMUJFWSA-N
MW490.52 g/mol
LogP2.33
Rot. Bonds9

About N-(2,2-difluoropropyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide

N-(2,2-difluoropropyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide (PubChem CID 121408987) has the molecular formula C22H28F2N8O3 and a molecular weight of 490.52 g/mol. Its IUPAC name is N-(2,2-difluoropropyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoropropyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
PubChem CID121408987
Molecular FormulaC22H28F2N8O3
Molecular Weight490.52 g/mol
Exact Mass490.23
IUPAC NameN-(2,2-difluoropropyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)NCC(C)(F)F)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1
InChIInChI=1S/C22H28F2N8O3/c1-13(11-34-3)35-21-28-18(19(33)26-12-22(2,23)24)27-20(29-21)32-9-6-14(7-10-32)16-15-5-4-8-25-17(15)31-30-16/h4-5,8,13-14H,6-7,9-12H2,1-3H3,(H,26,33)(H,25,30,31)/t13-/m1/s1
InChIKeyZVFMOCWCLGKUKP-CYBMUJFWSA-N
XLogP2.33
TPSA131.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(2,2-difluoropropyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoropropyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
The IUPAC name of N-(2,2-difluoropropyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide (CID 121408987) is N-(2,2-difluoropropyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide.
What is the SMILES notation for N-(2,2-difluoropropyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
The canonical SMILES for N-(2,2-difluoropropyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide is COC[C@@H](C)Oc1nc(C(=O)NCC(C)(F)F)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1.
What is the InChIKey of N-(2,2-difluoropropyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
The InChIKey is ZVFMOCWCLGKUKP-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H28F2N8O3/c1-13(11-34-3)35-21-28-18(19(33)26-12-22(2,23)24)27-20(29-21)32-9-6-14(7-10-32)16-15-5-4-8-25-17(15)31-30-16/h4-5,8,13-14H,6-7,9-12H2,1-3H3,(H,26,33)(H,25,30,31)/t13-/m1/s1.
What are the key properties of N-(2,2-difluoropropyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
N-(2,2-difluoropropyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide has a molecular weight of 490.52 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoropropyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121408987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).