N-[3-[1-[(2-ethylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]-4-fluorophenyl]-6-(trifluoromethyl)pyridine-3-carboxamide

C22H19F4N7O — CID 155437888

IUPACN-[3-[1-[(2-ethylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]-4-fluorophenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCn1cc2ncc(NC(C)c3cc(NC(=O)c4ccc(C(F)(F)F)nc4)ccc3F)nc2n1
InChIInChI=1S/C22H19F4N7O/c1-3-33-11-17-20(32-33)31-19(10-27-17)29-12(2)15-8-14(5-6-16(15)23)30-21(34)13-4-7-18(28-9-13)22(24,25)26/h4-12H,3H2,1-2H3,(H,30,34)(H,29,31,32)
InChIKeyHGPMLPWOGPPXJY-UHFFFAOYSA-N
MW473.43 g/mol
LogP4.82
Rot. Bonds6

About N-[3-[1-[(2-ethylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]-4-fluorophenyl]-6-(trifluoromethyl)pyridine-3-carboxamide

N-[3-[1-[(2-ethylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]-4-fluorophenyl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 155437888) has the molecular formula C22H19F4N7O and a molecular weight of 473.43 g/mol. Its IUPAC name is N-[3-[1-[(2-ethylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]-4-fluorophenyl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[(2-ethylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]-4-fluorophenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID155437888
Molecular FormulaC22H19F4N7O
Molecular Weight473.43 g/mol
Exact Mass473.16
IUPAC NameN-[3-[1-[(2-ethylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]-4-fluorophenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCn1cc2ncc(NC(C)c3cc(NC(=O)c4ccc(C(F)(F)F)nc4)ccc3F)nc2n1
InChIInChI=1S/C22H19F4N7O/c1-3-33-11-17-20(32-33)31-19(10-27-17)29-12(2)15-8-14(5-6-16(15)23)30-21(34)13-4-7-18(28-9-13)22(24,25)26/h4-12H,3H2,1-2H3,(H,30,34)(H,29,31,32)
InChIKeyHGPMLPWOGPPXJY-UHFFFAOYSA-N
XLogP4.82
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(2-ethylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]-4-fluorophenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-[1-[(2-ethylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]-4-fluorophenyl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 155437888) is N-[3-[1-[(2-ethylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]-4-fluorophenyl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[1-[(2-ethylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]-4-fluorophenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[1-[(2-ethylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]-4-fluorophenyl]-6-(trifluoromethyl)pyridine-3-carboxamide is CCn1cc2ncc(NC(C)c3cc(NC(=O)c4ccc(C(F)(F)F)nc4)ccc3F)nc2n1.
What is the InChIKey of N-[3-[1-[(2-ethylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]-4-fluorophenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is HGPMLPWOGPPXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N7O/c1-3-33-11-17-20(32-33)31-19(10-27-17)29-12(2)15-8-14(5-6-16(15)23)30-21(34)13-4-7-18(28-9-13)22(24,25)26/h4-12H,3H2,1-2H3,(H,30,34)(H,29,31,32).
What are the key properties of N-[3-[1-[(2-ethylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]-4-fluorophenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[3-[1-[(2-ethylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]-4-fluorophenyl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 473.43 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(2-ethylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]-4-fluorophenyl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 155437888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).