N-[2-(6,7-difluoro-1,3-benzoxazol-2-yl)ethyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C24H23F2N7O3 — CID 122674094

IUPACN-[2-(6,7-difluoro-1,3-benzoxazol-2-yl)ethyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NCCc4nc5ccc(F)c(F)c5o4)c3n2)CC1
InChIInChI=1S/C24H23F2N7O3/c1-2-19(34)33-9-6-13(7-10-33)30-17-12-29-23-21(32-17)14(11-28-23)24(35)27-8-5-18-31-16-4-3-15(25)20(26)22(16)36-18/h2-4,11-13H,1,5-10H2,(H,27,35)(H,28,29)(H,30,32)
InChIKeyPSJBAJBUPMFCEK-UHFFFAOYSA-N
MW495.49 g/mol
LogP2.94
Rot. Bonds7

About N-[2-(6,7-difluoro-1,3-benzoxazol-2-yl)ethyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[2-(6,7-difluoro-1,3-benzoxazol-2-yl)ethyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 122674094) has the molecular formula C24H23F2N7O3 and a molecular weight of 495.49 g/mol. Its IUPAC name is N-[2-(6,7-difluoro-1,3-benzoxazol-2-yl)ethyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(6,7-difluoro-1,3-benzoxazol-2-yl)ethyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID122674094
Molecular FormulaC24H23F2N7O3
Molecular Weight495.49 g/mol
Exact Mass495.18
IUPAC NameN-[2-(6,7-difluoro-1,3-benzoxazol-2-yl)ethyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NCCc4nc5ccc(F)c(F)c5o4)c3n2)CC1
InChIInChI=1S/C24H23F2N7O3/c1-2-19(34)33-9-6-13(7-10-33)30-17-12-29-23-21(32-17)14(11-28-23)24(35)27-8-5-18-31-16-4-3-15(25)20(26)22(16)36-18/h2-4,11-13H,1,5-10H2,(H,27,35)(H,28,29)(H,30,32)
InChIKeyPSJBAJBUPMFCEK-UHFFFAOYSA-N
XLogP2.94
TPSA129.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-difluoro-1,3-benzoxazol-2-yl)ethyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[2-(6,7-difluoro-1,3-benzoxazol-2-yl)ethyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 122674094) is N-[2-(6,7-difluoro-1,3-benzoxazol-2-yl)ethyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[2-(6,7-difluoro-1,3-benzoxazol-2-yl)ethyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[2-(6,7-difluoro-1,3-benzoxazol-2-yl)ethyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NCCc4nc5ccc(F)c(F)c5o4)c3n2)CC1.
What is the InChIKey of N-[2-(6,7-difluoro-1,3-benzoxazol-2-yl)ethyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is PSJBAJBUPMFCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O3/c1-2-19(34)33-9-6-13(7-10-33)30-17-12-29-23-21(32-17)14(11-28-23)24(35)27-8-5-18-31-16-4-3-15(25)20(26)22(16)36-18/h2-4,11-13H,1,5-10H2,(H,27,35)(H,28,29)(H,30,32).
What are the key properties of N-[2-(6,7-difluoro-1,3-benzoxazol-2-yl)ethyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[2-(6,7-difluoro-1,3-benzoxazol-2-yl)ethyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 495.49 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-difluoro-1,3-benzoxazol-2-yl)ethyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 122674094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).