6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one;(4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-one

C43H49F4N11O3 — CID 158894749

IUPAC6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one;(4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-one
SMILESCC(C)(C)n1cc(-c2cc3ncn(C(F)F)c3c(=O)[nH]2)cn1.Cc1ccc([C@@H](C)N2C[C@H]([C@@H](C)Oc3nc(-c4cnn(C(C)(C)C)c4)cc4ncn(C(F)F)c34)CC2=O)cc1
InChIInChI=1S/C29H34F2N6O2.C14H15F2N5O/c1-17-7-9-20(10-8-17)18(2)35-14-21(11-25(35)38)19(3)39-27-26-24(32-16-36(26)28(30)31)12-23(34-27)22-13-33-37(15-22)29(4,5)6;1-14(2,3)21-6-8(5-18-21)9-4-10-11(12(22)19-9)20(7-17-10)13(15)16/h7-10,12-13,15-16,18-19,21,28H,11,14H2,1-6H3;4-7,13H,1-3H3,(H,19,22)/t18-,19-,21-;/m1./s1
InChIKeyJERRVDAWNGOPQD-FHJNIJCMSA-N
MW843.93 g/mol
LogP8.87
Rot. Bonds9

About 6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one;(4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-one

6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one;(4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-one (PubChem CID 158894749) has the molecular formula C43H49F4N11O3 and a molecular weight of 843.93 g/mol. Its IUPAC name is 6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one;(4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one;(4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-one
PubChem CID158894749
Molecular FormulaC43H49F4N11O3
Molecular Weight843.93 g/mol
Exact Mass843.40
IUPAC Name6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one;(4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-one
SMILESCC(C)(C)n1cc(-c2cc3ncn(C(F)F)c3c(=O)[nH]2)cn1.Cc1ccc([C@@H](C)N2C[C@H]([C@@H](C)Oc3nc(-c4cnn(C(C)(C)C)c4)cc4ncn(C(F)F)c34)CC2=O)cc1
InChIInChI=1S/C29H34F2N6O2.C14H15F2N5O/c1-17-7-9-20(10-8-17)18(2)35-14-21(11-25(35)38)19(3)39-27-26-24(32-16-36(26)28(30)31)12-23(34-27)22-13-33-37(15-22)29(4,5)6;1-14(2,3)21-6-8(5-18-21)9-4-10-11(12(22)19-9)20(7-17-10)13(15)16/h7-10,12-13,15-16,18-19,21,28H,11,14H2,1-6H3;4-7,13H,1-3H3,(H,19,22)/t18-,19-,21-;/m1./s1
InChIKeyJERRVDAWNGOPQD-FHJNIJCMSA-N
XLogP8.87
TPSA146.57 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.93
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one;(4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one;(4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one;(4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-one (CID 158894749) is 6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one;(4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one;(4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one;(4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-one is CC(C)(C)n1cc(-c2cc3ncn(C(F)F)c3c(=O)[nH]2)cn1.Cc1ccc([C@@H](C)N2C[C@H]([C@@H](C)Oc3nc(-c4cnn(C(C)(C)C)c4)cc4ncn(C(F)F)c34)CC2=O)cc1.
What is the InChIKey of 6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one;(4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-one?
The InChIKey is JERRVDAWNGOPQD-FHJNIJCMSA-N. The full InChI is InChI=1S/C29H34F2N6O2.C14H15F2N5O/c1-17-7-9-20(10-8-17)18(2)35-14-21(11-25(35)38)19(3)39-27-26-24(32-16-36(26)28(30)31)12-23(34-27)22-13-33-37(15-22)29(4,5)6;1-14(2,3)21-6-8(5-18-21)9-4-10-11(12(22)19-9)20(7-17-10)13(15)16/h7-10,12-13,15-16,18-19,21,28H,11,14H2,1-6H3;4-7,13H,1-3H3,(H,19,22)/t18-,19-,21-;/m1./s1.
What are the key properties of 6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one;(4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-one?
6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one;(4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 843.93 g/mol, XLogP of 8.87, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one;(4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-3-(difluoromethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 158894749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).