4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide

C24H30F2N8O3 — CID 121426649

IUPAC4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(OC[C@H]2CC2(F)F)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1)C(C)(C)O
InChIInChI=1S/C24H30F2N8O3/c1-13(23(2,3)36)28-20(35)19-29-21(31-22(30-19)37-12-15-11-24(15,25)26)34-9-6-14(7-10-34)17-16-5-4-8-27-18(16)33-32-17/h4-5,8,13-15,36H,6-7,9-12H2,1-3H3,(H,28,35)(H,27,32,33)/t13-,15-/m1/s1
InChIKeyKZGWCHUYHXAJCN-UKRRQHHQSA-N
MW516.55 g/mol
LogP2.45
Rot. Bonds8

About 4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide

4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide (PubChem CID 121426649) has the molecular formula C24H30F2N8O3 and a molecular weight of 516.55 g/mol. Its IUPAC name is 4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide.

Molecular Properties

Compound Name4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
PubChem CID121426649
Molecular FormulaC24H30F2N8O3
Molecular Weight516.55 g/mol
Exact Mass516.24
IUPAC Name4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(OC[C@H]2CC2(F)F)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1)C(C)(C)O
InChIInChI=1S/C24H30F2N8O3/c1-13(23(2,3)36)28-20(35)19-29-21(31-22(30-19)37-12-15-11-24(15,25)26)34-9-6-14(7-10-34)17-16-5-4-8-27-18(16)33-32-17/h4-5,8,13-15,36H,6-7,9-12H2,1-3H3,(H,28,35)(H,27,32,33)/t13-,15-/m1/s1
InChIKeyKZGWCHUYHXAJCN-UKRRQHHQSA-N
XLogP2.45
TPSA142.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
The IUPAC name of 4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide (CID 121426649) is 4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-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 4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
The canonical SMILES for 4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide is C[C@@H](NC(=O)c1nc(OC[C@H]2CC2(F)F)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1)C(C)(C)O.
What is the InChIKey of 4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
The InChIKey is KZGWCHUYHXAJCN-UKRRQHHQSA-N. The full InChI is InChI=1S/C24H30F2N8O3/c1-13(23(2,3)36)28-20(35)19-29-21(31-22(30-19)37-12-15-11-24(15,25)26)34-9-6-14(7-10-34)17-16-5-4-8-27-18(16)33-32-17/h4-5,8,13-15,36H,6-7,9-12H2,1-3H3,(H,28,35)(H,27,32,33)/t13-,15-/m1/s1.
What are the key properties of 4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide has a molecular weight of 516.55 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121426649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).