1-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylanilino]-8-methyl-N-(1-phenylethyl)pyrrolo[1,2-a]pyrazine-7-carboxamide

C35H35FN6O3 — CID 71064884

IUPAC1-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylanilino]-8-methyl-N-(1-phenylethyl)pyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1Nc1nccn2cc(C(=O)NC(C)c3ccccc3)c(C)c12
InChIInChI=1S/C35H35FN6O3/c1-22-9-10-28(39-34(43)26-17-27(36)19-29(18-26)41-13-15-45-16-14-41)20-31(22)40-33-32-23(2)30(21-42(32)12-11-37-33)35(44)38-24(3)25-7-5-4-6-8-25/h4-12,17-21,24H,13-16H2,1-3H3,(H,37,40)(H,38,44)(H,39,43)
InChIKeyYFVZURLDBIGTJX-UHFFFAOYSA-N
MW606.70 g/mol
LogP6.41
Rot. Bonds8

About 1-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylanilino]-8-methyl-N-(1-phenylethyl)pyrrolo[1,2-a]pyrazine-7-carboxamide

1-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylanilino]-8-methyl-N-(1-phenylethyl)pyrrolo[1,2-a]pyrazine-7-carboxamide (PubChem CID 71064884) has the molecular formula C35H35FN6O3 and a molecular weight of 606.70 g/mol. Its IUPAC name is 1-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylanilino]-8-methyl-N-(1-phenylethyl)pyrrolo[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name1-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylanilino]-8-methyl-N-(1-phenylethyl)pyrrolo[1,2-a]pyrazine-7-carboxamide
PubChem CID71064884
Molecular FormulaC35H35FN6O3
Molecular Weight606.70 g/mol
Exact Mass606.28
IUPAC Name1-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylanilino]-8-methyl-N-(1-phenylethyl)pyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1Nc1nccn2cc(C(=O)NC(C)c3ccccc3)c(C)c12
InChIInChI=1S/C35H35FN6O3/c1-22-9-10-28(39-34(43)26-17-27(36)19-29(18-26)41-13-15-45-16-14-41)20-31(22)40-33-32-23(2)30(21-42(32)12-11-37-33)35(44)38-24(3)25-7-5-4-6-8-25/h4-12,17-21,24H,13-16H2,1-3H3,(H,37,40)(H,38,44)(H,39,43)
InChIKeyYFVZURLDBIGTJX-UHFFFAOYSA-N
XLogP6.41
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.70
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylanilino]-8-methyl-N-(1-phenylethyl)pyrrolo[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of 1-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylanilino]-8-methyl-N-(1-phenylethyl)pyrrolo[1,2-a]pyrazine-7-carboxamide (CID 71064884) is 1-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylanilino]-8-methyl-N-(1-phenylethyl)pyrrolo[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for 1-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylanilino]-8-methyl-N-(1-phenylethyl)pyrrolo[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for 1-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylanilino]-8-methyl-N-(1-phenylethyl)pyrrolo[1,2-a]pyrazine-7-carboxamide is Cc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1Nc1nccn2cc(C(=O)NC(C)c3ccccc3)c(C)c12.
What is the InChIKey of 1-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylanilino]-8-methyl-N-(1-phenylethyl)pyrrolo[1,2-a]pyrazine-7-carboxamide?
The InChIKey is YFVZURLDBIGTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O3/c1-22-9-10-28(39-34(43)26-17-27(36)19-29(18-26)41-13-15-45-16-14-41)20-31(22)40-33-32-23(2)30(21-42(32)12-11-37-33)35(44)38-24(3)25-7-5-4-6-8-25/h4-12,17-21,24H,13-16H2,1-3H3,(H,37,40)(H,38,44)(H,39,43).
What are the key properties of 1-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylanilino]-8-methyl-N-(1-phenylethyl)pyrrolo[1,2-a]pyrazine-7-carboxamide?
1-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylanilino]-8-methyl-N-(1-phenylethyl)pyrrolo[1,2-a]pyrazine-7-carboxamide has a molecular weight of 606.70 g/mol, XLogP of 6.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylanilino]-8-methyl-N-(1-phenylethyl)pyrrolo[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 71064884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).