N-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylbutanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide

C30H36F2N4O2 — CID 157228354

IUPACN-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylbutanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(C)=O)cc1F)CN(C(=O)C(C)CC)C2(C)C
InChIInChI=1S/C30H36F2N4O2/c1-8-17(4)29(38)35-16-22-27(21-14-24(32)25(15-23(21)31)33-18(5)37)36(34-28(22)30(35,6)7)26-19(9-2)12-11-13-20(26)10-3/h11-15,17H,8-10,16H2,1-7H3,(H,33,37)
InChIKeyVYCCVBDXYLBPBF-UHFFFAOYSA-N
MW522.64 g/mol
LogP6.52
Rot. Bonds7

About N-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylbutanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide

N-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylbutanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide (PubChem CID 157228354) has the molecular formula C30H36F2N4O2 and a molecular weight of 522.64 g/mol. Its IUPAC name is N-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylbutanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylbutanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide
PubChem CID157228354
Molecular FormulaC30H36F2N4O2
Molecular Weight522.64 g/mol
Exact Mass522.28
IUPAC NameN-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylbutanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(C)=O)cc1F)CN(C(=O)C(C)CC)C2(C)C
InChIInChI=1S/C30H36F2N4O2/c1-8-17(4)29(38)35-16-22-27(21-14-24(32)25(15-23(21)31)33-18(5)37)36(34-28(22)30(35,6)7)26-19(9-2)12-11-13-20(26)10-3/h11-15,17H,8-10,16H2,1-7H3,(H,33,37)
InChIKeyVYCCVBDXYLBPBF-UHFFFAOYSA-N
XLogP6.52
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide
CID 159836181
1-[3-(4-amino-2,5-difluorophenyl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
CID 138692641
[4-[5-[(2-chlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296235
[4-[2-(2,6-diethylphenyl)-5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296373
[4-phosphonooxy-3-(trifluoromethyl)phenyl]methyl N-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]carbamoyl]carbamate
CID 139533241
[4-[5-[(4-tert-butylphenyl)methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296505
[4-[5-[(2,4-dichlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296838
tert-butyl 3-(3-chloro-7-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate
CID 137352116
[4-[5-[3-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-[4-(carbamoylamino)-2,5-difluorophenyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-3,5-diethylphenyl]-2,2-dimethylpropyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]phenyl]urea
CID 155083508
(2S)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]amino]-3-sulfanylpropanoic acid
CID 153436831
tert-butyl 2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylaniline;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazole;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 158509447
4-[2-(2,6-diethylphenyl)-6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;1-[2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one;3,3,3-trifluoro-2,2-dimethylpropanoyl chloride;hydrochloride
CID 158005889

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylbutanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide?
The IUPAC name of N-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylbutanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide (CID 157228354) is N-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylbutanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide.
What is the SMILES notation for N-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylbutanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide?
The canonical SMILES for N-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylbutanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(C)=O)cc1F)CN(C(=O)C(C)CC)C2(C)C.
What is the InChIKey of N-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylbutanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide?
The InChIKey is VYCCVBDXYLBPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N4O2/c1-8-17(4)29(38)35-16-22-27(21-14-24(32)25(15-23(21)31)33-18(5)37)36(34-28(22)30(35,6)7)26-19(9-2)12-11-13-20(26)10-3/h11-15,17H,8-10,16H2,1-7H3,(H,33,37).
What are the key properties of N-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylbutanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide?
N-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylbutanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide has a molecular weight of 522.64 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylbutanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide is sourced from PubChem (CID 157228354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).