4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide

C25H22FN5O2 — CID 86293016

IUPAC4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide
SMILESNC(=O)C1CC=C(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H22FN5O2/c26-18-3-1-2-15(10-18)14-33-23-13-28-12-22(30-23)19-8-9-29-25-20(19)11-21(31-25)16-4-6-17(7-5-16)24(27)32/h1-4,8-13,17H,5-7,14H2,(H2,27,32)(H,29,31)
InChIKeyKPWJHBYCFOHEMY-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.41
Rot. Bonds6

About 4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide

4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide (PubChem CID 86293016) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is 4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide
PubChem CID86293016
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide
SMILESNC(=O)C1CC=C(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H22FN5O2/c26-18-3-1-2-15(10-18)14-33-23-13-28-12-22(30-23)19-8-9-29-25-20(19)11-21(31-25)16-4-6-17(7-5-16)24(27)32/h1-4,8-13,17H,5-7,14H2,(H2,27,32)(H,29,31)
InChIKeyKPWJHBYCFOHEMY-UHFFFAOYSA-N
XLogP4.41
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of 4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide (CID 86293016) is 4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for 4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide is NC(=O)C1CC=C(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1.
What is the InChIKey of 4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide?
The InChIKey is KPWJHBYCFOHEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2/c26-18-3-1-2-15(10-18)14-33-23-13-28-12-22(30-23)19-8-9-29-25-20(19)11-21(31-25)16-4-6-17(7-5-16)24(27)32/h1-4,8-13,17H,5-7,14H2,(H2,27,32)(H,29,31).
What are the key properties of 4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide?
4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 86293016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).