1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazine-8-carboxamide

C27H24FN5O4 — CID 135338109

IUPAC1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazine-8-carboxamide
SMILESC=CC(=O)N1CCCC1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C(N)=O)nccn12
InChIInChI=1S/C27H24FN5O4/c1-3-21(34)32-14-5-6-18(32)27-31-23(25-24(26(29)35)30-13-15-33(25)27)16-9-11-17(12-10-16)37-20-8-4-7-19(36-2)22(20)28/h3-4,7-13,15,18H,1,5-6,14H2,2H3,(H2,29,35)
InChIKeyFLZZXGXTKSSZAP-UHFFFAOYSA-N
MW501.52 g/mol
LogP4.28
Rot. Bonds7

About 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazine-8-carboxamide

1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazine-8-carboxamide (PubChem CID 135338109) has the molecular formula C27H24FN5O4 and a molecular weight of 501.52 g/mol. Its IUPAC name is 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazine-8-carboxamide.

Molecular Properties

Compound Name1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazine-8-carboxamide
PubChem CID135338109
Molecular FormulaC27H24FN5O4
Molecular Weight501.52 g/mol
Exact Mass501.18
IUPAC Name1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazine-8-carboxamide
SMILESC=CC(=O)N1CCCC1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C(N)=O)nccn12
InChIInChI=1S/C27H24FN5O4/c1-3-21(34)32-14-5-6-18(32)27-31-23(25-24(26(29)35)30-13-15-33(25)27)16-9-11-17(12-10-16)37-20-8-4-7-19(36-2)22(20)28/h3-4,7-13,15,18H,1,5-6,14H2,2H3,(H2,29,35)
InChIKeyFLZZXGXTKSSZAP-UHFFFAOYSA-N
XLogP4.28
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 70984069
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CID 71009858
CID 71761821
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CID 124160768
CID 124160768
CID 4226617
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CID 11958718
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CID 16009130
CID 16009130
CID 16188425
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CID 49790731
CID 49790731

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazine-8-carboxamide?
The IUPAC name of 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazine-8-carboxamide (CID 135338109) is 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazine-8-carboxamide.
What is the SMILES notation for 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazine-8-carboxamide?
The canonical SMILES for 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazine-8-carboxamide is C=CC(=O)N1CCCC1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C(N)=O)nccn12.
What is the InChIKey of 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazine-8-carboxamide?
The InChIKey is FLZZXGXTKSSZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O4/c1-3-21(34)32-14-5-6-18(32)27-31-23(25-24(26(29)35)30-13-15-33(25)27)16-9-11-17(12-10-16)37-20-8-4-7-19(36-2)22(20)28/h3-4,7-13,15,18H,1,5-6,14H2,2H3,(H2,29,35).
What are the key properties of 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazine-8-carboxamide?
1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazine-8-carboxamide has a molecular weight of 501.52 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazine-8-carboxamide is sourced from PubChem (CID 135338109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).