2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(4-indazol-1-yl-3-oxo-5-pyrrolidin-1-yl-1H-pyrazol-2-yl)phenyl]butanamide

C40H50N6O3 — CID 22748364

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(4-indazol-1-yl-3-oxo-5-pyrrolidin-1-yl-1H-pyrazol-2-yl)phenyl]butanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(-n2[nH]c(N3CCCC3)c(-n3ncc4ccccc43)c2=O)cc1
InChIInChI=1S/C40H50N6O3/c1-8-33(49-34-22-17-28(39(4,5)9-2)25-31(34)40(6,7)10-3)37(47)42-29-18-20-30(21-19-29)45-38(48)35(36(43-45)44-23-13-14-24-44)46-32-16-12-11-15-27(32)26-41-46/h11-12,15-22,25-26,33,43H,8-10,13-14,23-24H2,1-7H3,(H,42,47)
InChIKeyAWSHHMZJOJKLOT-UHFFFAOYSA-N
MW662.88 g/mol
LogP8.28
Rot. Bonds12

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(4-indazol-1-yl-3-oxo-5-pyrrolidin-1-yl-1H-pyrazol-2-yl)phenyl]butanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(4-indazol-1-yl-3-oxo-5-pyrrolidin-1-yl-1H-pyrazol-2-yl)phenyl]butanamide (PubChem CID 22748364) has the molecular formula C40H50N6O3 and a molecular weight of 662.88 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(4-indazol-1-yl-3-oxo-5-pyrrolidin-1-yl-1H-pyrazol-2-yl)phenyl]butanamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(4-indazol-1-yl-3-oxo-5-pyrrolidin-1-yl-1H-pyrazol-2-yl)phenyl]butanamide
PubChem CID22748364
Molecular FormulaC40H50N6O3
Molecular Weight662.88 g/mol
Exact Mass662.39
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(4-indazol-1-yl-3-oxo-5-pyrrolidin-1-yl-1H-pyrazol-2-yl)phenyl]butanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(-n2[nH]c(N3CCCC3)c(-n3ncc4ccccc43)c2=O)cc1
InChIInChI=1S/C40H50N6O3/c1-8-33(49-34-22-17-28(39(4,5)9-2)25-31(34)40(6,7)10-3)37(47)42-29-18-20-30(21-19-29)45-38(48)35(36(43-45)44-23-13-14-24-44)46-32-16-12-11-15-27(32)26-41-46/h11-12,15-22,25-26,33,43H,8-10,13-14,23-24H2,1-7H3,(H,42,47)
InChIKeyAWSHHMZJOJKLOT-UHFFFAOYSA-N
XLogP8.28
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.88
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[1,3-dioxo-2-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]isoindol-5-yl]butanamide
CID 21436970
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide
CID 11828951
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 58676311
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[[4-[[5-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]-phenylmethyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]butanamide
CID 23454198
(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 92846699
(2S)-2-(4-tert-butylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 100507876
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide
CID 101292228
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-piperidin-1-ylphenyl)acetamide
CID 4164895
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-phenyl-1H-imidazol-5-yl)phenyl]hexanamide
CID 14670499
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-phenylpropanamide
CID 57085661
2-naphthalen-2-yloxy-N-(4-piperidin-1-ylphenyl)butanamide
CID 133166849
N-[3-[[4-(benzimidazol-1-yl)-2-(2-chloro-4,6-dimethylphenyl)-3-oxo-1H-pyrazol-5-yl]-carbamoylamino]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 21437001

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(4-indazol-1-yl-3-oxo-5-pyrrolidin-1-yl-1H-pyrazol-2-yl)phenyl]butanamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(4-indazol-1-yl-3-oxo-5-pyrrolidin-1-yl-1H-pyrazol-2-yl)phenyl]butanamide (CID 22748364) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(4-indazol-1-yl-3-oxo-5-pyrrolidin-1-yl-1H-pyrazol-2-yl)phenyl]butanamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(4-indazol-1-yl-3-oxo-5-pyrrolidin-1-yl-1H-pyrazol-2-yl)phenyl]butanamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(4-indazol-1-yl-3-oxo-5-pyrrolidin-1-yl-1H-pyrazol-2-yl)phenyl]butanamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(-n2[nH]c(N3CCCC3)c(-n3ncc4ccccc43)c2=O)cc1.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(4-indazol-1-yl-3-oxo-5-pyrrolidin-1-yl-1H-pyrazol-2-yl)phenyl]butanamide?
The InChIKey is AWSHHMZJOJKLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N6O3/c1-8-33(49-34-22-17-28(39(4,5)9-2)25-31(34)40(6,7)10-3)37(47)42-29-18-20-30(21-19-29)45-38(48)35(36(43-45)44-23-13-14-24-44)46-32-16-12-11-15-27(32)26-41-46/h11-12,15-22,25-26,33,43H,8-10,13-14,23-24H2,1-7H3,(H,42,47).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(4-indazol-1-yl-3-oxo-5-pyrrolidin-1-yl-1H-pyrazol-2-yl)phenyl]butanamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(4-indazol-1-yl-3-oxo-5-pyrrolidin-1-yl-1H-pyrazol-2-yl)phenyl]butanamide has a molecular weight of 662.88 g/mol, XLogP of 8.28, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(4-indazol-1-yl-3-oxo-5-pyrrolidin-1-yl-1H-pyrazol-2-yl)phenyl]butanamide is sourced from PubChem (CID 22748364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).