1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-(oxan-4-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C37H45F3N10O4 — CID 69342083

IUPAC1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-(oxan-4-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCOCC3)c(C(=O)NC(C)c3ccc(C(F)(F)F)cc3)cnc21.CCn1ncc2c(NC3CCOCC3)c(C(N)=O)cnc21
InChIInChI=1S/C23H26F3N5O2.C14H19N5O2/c1-3-31-21-18(13-28-31)20(30-17-8-10-33-11-9-17)19(12-27-21)22(32)29-14(2)15-4-6-16(7-5-15)23(24,25)26;1-2-19-14-11(8-17-19)12(10(7-16-14)13(15)20)18-9-3-5-21-6-4-9/h4-7,12-14,17H,3,8-11H2,1-2H3,(H,27,30)(H,29,32);7-9H,2-6H2,1H3,(H2,15,20)(H,16,18)
InChIKeyPHJWGYFGXNEPJK-UHFFFAOYSA-N
MW750.83 g/mol
LogP5.69
Rot. Bonds10

About 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-(oxan-4-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide

1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-(oxan-4-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 69342083) has the molecular formula C37H45F3N10O4 and a molecular weight of 750.83 g/mol. Its IUPAC name is 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-(oxan-4-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-(oxan-4-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID69342083
Molecular FormulaC37H45F3N10O4
Molecular Weight750.83 g/mol
Exact Mass750.36
IUPAC Name1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-(oxan-4-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCOCC3)c(C(=O)NC(C)c3ccc(C(F)(F)F)cc3)cnc21.CCn1ncc2c(NC3CCOCC3)c(C(N)=O)cnc21
InChIInChI=1S/C23H26F3N5O2.C14H19N5O2/c1-3-31-21-18(13-28-31)20(30-17-8-10-33-11-9-17)19(12-27-21)22(32)29-14(2)15-4-6-16(7-5-15)23(24,25)26;1-2-19-14-11(8-17-19)12(10(7-16-14)13(15)20)18-9-3-5-21-6-4-9/h4-7,12-14,17H,3,8-11H2,1-2H3,(H,27,30)(H,29,32);7-9H,2-6H2,1H3,(H2,15,20)(H,16,18)
InChIKeyPHJWGYFGXNEPJK-UHFFFAOYSA-N
XLogP5.69
TPSA176.13 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.83
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-(oxan-4-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-(oxan-4-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 69342083) is 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-(oxan-4-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-(oxan-4-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-(oxan-4-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCOCC3)c(C(=O)NC(C)c3ccc(C(F)(F)F)cc3)cnc21.CCn1ncc2c(NC3CCOCC3)c(C(N)=O)cnc21.
What is the InChIKey of 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-(oxan-4-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is PHJWGYFGXNEPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2.C14H19N5O2/c1-3-31-21-18(13-28-31)20(30-17-8-10-33-11-9-17)19(12-27-21)22(32)29-14(2)15-4-6-16(7-5-15)23(24,25)26;1-2-19-14-11(8-17-19)12(10(7-16-14)13(15)20)18-9-3-5-21-6-4-9/h4-7,12-14,17H,3,8-11H2,1-2H3,(H,27,30)(H,29,32);7-9H,2-6H2,1H3,(H2,15,20)(H,16,18).
What are the key properties of 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-(oxan-4-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-(oxan-4-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 750.83 g/mol, XLogP of 5.69, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-(oxan-4-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 69342083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).