1-[(2,4-dimethoxyphenyl)methyl]-4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one

C30H31F3N6O3 — CID 118208576

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one
SMILESCOc1ccc(CN2CC(C(C)n3cc(-c4cc(C)cc(Nc5cc(C(F)(F)F)ccn5)n4)cn3)CC2=O)c(OC)c1
InChIInChI=1S/C30H31F3N6O3/c1-18-9-25(36-28(10-18)37-27-12-23(7-8-34-27)30(31,32)33)22-14-35-39(17-22)19(2)21-11-29(40)38(16-21)15-20-5-6-24(41-3)13-26(20)42-4/h5-10,12-14,17,19,21H,11,15-16H2,1-4H3,(H,34,36,37)
InChIKeyIHKIABLDUDSDEX-UHFFFAOYSA-N
MW580.61 g/mol
LogP6.04
Rot. Bonds9

About 1-[(2,4-dimethoxyphenyl)methyl]-4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one

1-[(2,4-dimethoxyphenyl)methyl]-4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one (PubChem CID 118208576) has the molecular formula C30H31F3N6O3 and a molecular weight of 580.61 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one
PubChem CID118208576
Molecular FormulaC30H31F3N6O3
Molecular Weight580.61 g/mol
Exact Mass580.24
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one
SMILESCOc1ccc(CN2CC(C(C)n3cc(-c4cc(C)cc(Nc5cc(C(F)(F)F)ccn5)n4)cn3)CC2=O)c(OC)c1
InChIInChI=1S/C30H31F3N6O3/c1-18-9-25(36-28(10-18)37-27-12-23(7-8-34-27)30(31,32)33)22-14-35-39(17-22)19(2)21-11-29(40)38(16-21)15-20-5-6-24(41-3)13-26(20)42-4/h5-10,12-14,17,19,21H,11,15-16H2,1-4H3,(H,34,36,37)
InChIKeyIHKIABLDUDSDEX-UHFFFAOYSA-N
XLogP6.04
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one (CID 118208576) is 1-[(2,4-dimethoxyphenyl)methyl]-4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one is COc1ccc(CN2CC(C(C)n3cc(-c4cc(C)cc(Nc5cc(C(F)(F)F)ccn5)n4)cn3)CC2=O)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one?
The InChIKey is IHKIABLDUDSDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O3/c1-18-9-25(36-28(10-18)37-27-12-23(7-8-34-27)30(31,32)33)22-14-35-39(17-22)19(2)21-11-29(40)38(16-21)15-20-5-6-24(41-3)13-26(20)42-4/h5-10,12-14,17,19,21H,11,15-16H2,1-4H3,(H,34,36,37).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one?
1-[(2,4-dimethoxyphenyl)methyl]-4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one has a molecular weight of 580.61 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-4-[1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]pyrazol-1-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 118208576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).