N-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide

C33H34F2N6O2 — CID 158133038

IUPACN-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide
SMILESCc1cc(CN2C[C@@H](NC(=O)Cc3c(C)c(-c4cnn(C)c4)nn3-c3ccccc3)[C@H](c3ccc(F)c(F)c3)C2)oc1C
InChIInChI=1S/C33H34F2N6O2/c1-20-12-26(43-22(20)3)17-40-18-27(23-10-11-28(34)29(35)13-23)30(19-40)37-32(42)14-31-21(2)33(24-15-36-39(4)16-24)38-41(31)25-8-6-5-7-9-25/h5-13,15-16,27,30H,14,17-19H2,1-4H3,(H,37,42)/t27-,30+/m0/s1
InChIKeyFSZZDVOIYUAYTG-BHBYDHKZSA-N
MW584.67 g/mol
LogP5.40
Rot. Bonds8

About N-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide

N-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide (PubChem CID 158133038) has the molecular formula C33H34F2N6O2 and a molecular weight of 584.67 g/mol. Its IUPAC name is N-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide
PubChem CID158133038
Molecular FormulaC33H34F2N6O2
Molecular Weight584.67 g/mol
Exact Mass584.27
IUPAC NameN-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide
SMILESCc1cc(CN2C[C@@H](NC(=O)Cc3c(C)c(-c4cnn(C)c4)nn3-c3ccccc3)[C@H](c3ccc(F)c(F)c3)C2)oc1C
InChIInChI=1S/C33H34F2N6O2/c1-20-12-26(43-22(20)3)17-40-18-27(23-10-11-28(34)29(35)13-23)30(19-40)37-32(42)14-31-21(2)33(24-15-36-39(4)16-24)38-41(31)25-8-6-5-7-9-25/h5-13,15-16,27,30H,14,17-19H2,1-4H3,(H,37,42)/t27-,30+/m0/s1
InChIKeyFSZZDVOIYUAYTG-BHBYDHKZSA-N
XLogP5.40
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.67
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-fluorophenyl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1-phenylpyrazole-4-carboxamide
CID 16291129
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N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-pyrazol-1-ylbenzamide
CID 16293111
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-(5-methylpyrazol-1-yl)benzamide
CID 16293653
N-[3-(1H-indazol-1-yl)propyl]-2-{1-[(5-methyl-2-furyl)methyl]-3-oxopiperazin-2-yl}acetamide
CID 16188897
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 16295742
1-benzyl-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpyrazole-4-carboxamide
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CID 70742762
1-(2-((2S,4R)-4-fluoro-2-((S)-1-(5-fluoro-3-methylbenzofuran-2-yl)ethylcarbamoyl) pyrrolidin-1-yl)-2-oxoethyl)-5-(pyridazin-4-yl)-1H-indazole-3-carboxamide
CID 118323431
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 2394258
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4-pyrazol-1-ylbenzamide
CID 9081256
1-benzyl-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyphenyl)pyrazole-4-carboxamide
CID 16299131

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide?
The IUPAC name of N-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide (CID 158133038) is N-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide is Cc1cc(CN2C[C@@H](NC(=O)Cc3c(C)c(-c4cnn(C)c4)nn3-c3ccccc3)[C@H](c3ccc(F)c(F)c3)C2)oc1C.
What is the InChIKey of N-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide?
The InChIKey is FSZZDVOIYUAYTG-BHBYDHKZSA-N. The full InChI is InChI=1S/C33H34F2N6O2/c1-20-12-26(43-22(20)3)17-40-18-27(23-10-11-28(34)29(35)13-23)30(19-40)37-32(42)14-31-21(2)33(24-15-36-39(4)16-24)38-41(31)25-8-6-5-7-9-25/h5-13,15-16,27,30H,14,17-19H2,1-4H3,(H,37,42)/t27-,30+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide?
N-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide has a molecular weight of 584.67 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 158133038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).