4-[7-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H26F3N7O4 — CID 118173532

IUPAC4-[7-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC1(C(=O)N2CCO[C@@H](c3nn(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccc34)C2)COC1
InChIInChI=1S/C28H26F3N7O4/c1-27(14-41-15-27)26(40)37-10-11-42-20(13-37)22-19-7-9-34-24(32)23(19)38(36-22)18-4-2-16(3-5-18)25(39)35-21-12-17(6-8-33-21)28(29,30)31/h2-9,12,20H,10-11,13-15H2,1H3,(H2,32,34)(H,33,35,39)/t20-/m1/s1
InChIKeyOJLUXUJMSNXAPZ-HXUWFJFHSA-N
MW581.56 g/mol
LogP3.61
Rot. Bonds5

About 4-[7-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[7-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118173532) has the molecular formula C28H26F3N7O4 and a molecular weight of 581.56 g/mol. Its IUPAC name is 4-[7-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[7-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID118173532
Molecular FormulaC28H26F3N7O4
Molecular Weight581.56 g/mol
Exact Mass581.20
IUPAC Name4-[7-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC1(C(=O)N2CCO[C@@H](c3nn(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccc34)C2)COC1
InChIInChI=1S/C28H26F3N7O4/c1-27(14-41-15-27)26(40)37-10-11-42-20(13-37)22-19-7-9-34-24(32)23(19)38(36-22)18-4-2-16(3-5-18)25(39)35-21-12-17(6-8-33-21)28(29,30)31/h2-9,12,20H,10-11,13-15H2,1H3,(H2,32,34)(H,33,35,39)/t20-/m1/s1
InChIKeyOJLUXUJMSNXAPZ-HXUWFJFHSA-N
XLogP3.61
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.56
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[7-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118173532) is 4-[7-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[7-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[7-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC1(C(=O)N2CCO[C@@H](c3nn(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccc34)C2)COC1.
What is the InChIKey of 4-[7-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is OJLUXUJMSNXAPZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H26F3N7O4/c1-27(14-41-15-27)26(40)37-10-11-42-20(13-37)22-19-7-9-34-24(32)23(19)38(36-22)18-4-2-16(3-5-18)25(39)35-21-12-17(6-8-33-21)28(29,30)31/h2-9,12,20H,10-11,13-15H2,1H3,(H2,32,34)(H,33,35,39)/t20-/m1/s1.
What are the key properties of 4-[7-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[7-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 581.56 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118173532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).