N-[5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorophenyl]oxolane-2-carboxamide

C34H36FN5O4 — CID 58729038

IUPACN-[5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorophenyl]oxolane-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(F)c(NC(=O)C3CCCO3)c2)n1
InChIInChI=1S/C34H36FN5O4/c1-20-24(8-6-9-26(20)38-31(41)21-11-13-22(14-12-21)34(2,3)4)28-19-40(5)33(43)30(37-28)36-23-15-16-25(35)27(18-23)39-32(42)29-10-7-17-44-29/h6,8-9,11-16,18-19,29H,7,10,17H2,1-5H3,(H,36,37)(H,38,41)(H,39,42)
InChIKeyKHDOFNJFPWIBEW-UHFFFAOYSA-N
MW597.69 g/mol
LogP6.31
Rot. Bonds7

About N-[5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorophenyl]oxolane-2-carboxamide

N-[5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorophenyl]oxolane-2-carboxamide (PubChem CID 58729038) has the molecular formula C34H36FN5O4 and a molecular weight of 597.69 g/mol. Its IUPAC name is N-[5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorophenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorophenyl]oxolane-2-carboxamide
PubChem CID58729038
Molecular FormulaC34H36FN5O4
Molecular Weight597.69 g/mol
Exact Mass597.28
IUPAC NameN-[5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorophenyl]oxolane-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(F)c(NC(=O)C3CCCO3)c2)n1
InChIInChI=1S/C34H36FN5O4/c1-20-24(8-6-9-26(20)38-31(41)21-11-13-22(14-12-21)34(2,3)4)28-19-40(5)33(43)30(37-28)36-23-15-16-25(35)27(18-23)39-32(42)29-10-7-17-44-29/h6,8-9,11-16,18-19,29H,7,10,17H2,1-5H3,(H,36,37)(H,38,41)(H,39,42)
InChIKeyKHDOFNJFPWIBEW-UHFFFAOYSA-N
XLogP6.31
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.69
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorophenyl]oxolane-2-carboxamide?
The IUPAC name of N-[5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorophenyl]oxolane-2-carboxamide (CID 58729038) is N-[5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorophenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorophenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorophenyl]oxolane-2-carboxamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(F)c(NC(=O)C3CCCO3)c2)n1.
What is the InChIKey of N-[5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorophenyl]oxolane-2-carboxamide?
The InChIKey is KHDOFNJFPWIBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O4/c1-20-24(8-6-9-26(20)38-31(41)21-11-13-22(14-12-21)34(2,3)4)28-19-40(5)33(43)30(37-28)36-23-15-16-25(35)27(18-23)39-32(42)29-10-7-17-44-29/h6,8-9,11-16,18-19,29H,7,10,17H2,1-5H3,(H,36,37)(H,38,41)(H,39,42).
What are the key properties of N-[5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorophenyl]oxolane-2-carboxamide?
N-[5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorophenyl]oxolane-2-carboxamide has a molecular weight of 597.69 g/mol, XLogP of 6.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorophenyl]oxolane-2-carboxamide is sourced from PubChem (CID 58729038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).