3-[5-amino-1-[5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-3-yl]-1-[5-ethylsulfonyl-4-[3-methyl-6-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-5-amine

C40H32F6N16O4S2 — CID 175073433

IUPAC3-[5-amino-1-[5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-3-yl]-1-[5-ethylsulfonyl-4-[3-methyl-6-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-5-amine
SMILESCCS(=O)(=O)c1cnc(-n2nc(-c3cc(N)n(-c4ncc(S(=O)(=O)CC)c(-c5nc6cc(C(F)(F)F)cnc6n5C)n4)n3)cc2N)nc1-c1nc2cc(-c3ccc(C(F)(F)F)cc3)cnc2n1C
InChIInChI=1S/C40H32F6N16O4S2/c1-5-67(63,64)27-17-51-37(55-31(27)35-53-25-11-20(15-49-33(25)59(35)3)19-7-9-21(10-8-19)39(41,42)43)61-29(47)13-23(57-61)24-14-30(48)62(58-24)38-52-18-28(68(65,66)6-2)32(56-38)36-54-26-12-22(40(44,45)46)16-50-34(26)60(36)4/h7-18H,5-6,47-48H2,1-4H3
InChIKeyYFOQRRXVSUKWHP-UHFFFAOYSA-N
MW978.93 g/mol
LogP5.66
Rot. Bonds10

About 3-[5-amino-1-[5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-3-yl]-1-[5-ethylsulfonyl-4-[3-methyl-6-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-5-amine

3-[5-amino-1-[5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-3-yl]-1-[5-ethylsulfonyl-4-[3-methyl-6-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-5-amine (PubChem CID 175073433) has the molecular formula C40H32F6N16O4S2 and a molecular weight of 978.93 g/mol. Its IUPAC name is 3-[5-amino-1-[5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-3-yl]-1-[5-ethylsulfonyl-4-[3-methyl-6-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-5-amine.

Molecular Properties

Compound Name3-[5-amino-1-[5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-3-yl]-1-[5-ethylsulfonyl-4-[3-methyl-6-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-5-amine
PubChem CID175073433
Molecular FormulaC40H32F6N16O4S2
Molecular Weight978.93 g/mol
Exact Mass978.21
IUPAC Name3-[5-amino-1-[5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-3-yl]-1-[5-ethylsulfonyl-4-[3-methyl-6-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-5-amine
SMILESCCS(=O)(=O)c1cnc(-n2nc(-c3cc(N)n(-c4ncc(S(=O)(=O)CC)c(-c5nc6cc(C(F)(F)F)cnc6n5C)n4)n3)cc2N)nc1-c1nc2cc(-c3ccc(C(F)(F)F)cc3)cnc2n1C
InChIInChI=1S/C40H32F6N16O4S2/c1-5-67(63,64)27-17-51-37(55-31(27)35-53-25-11-20(15-49-33(25)59(35)3)19-7-9-21(10-8-19)39(41,42)43)61-29(47)13-23(57-61)24-14-30(48)62(58-24)38-52-18-28(68(65,66)6-2)32(56-38)36-54-26-12-22(40(44,45)46)16-50-34(26)60(36)4/h7-18H,5-6,47-48H2,1-4H3
InChIKeyYFOQRRXVSUKWHP-UHFFFAOYSA-N
XLogP5.66
TPSA268.94 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.93
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze 3-[5-amino-1-[5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-3-yl]-1-[5-ethylsulfonyl-4-[3-methyl-6-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-1-[5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-3-yl]-1-[5-ethylsulfonyl-4-[3-methyl-6-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-5-amine?
The IUPAC name of 3-[5-amino-1-[5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-3-yl]-1-[5-ethylsulfonyl-4-[3-methyl-6-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-5-amine (CID 175073433) is 3-[5-amino-1-[5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-3-yl]-1-[5-ethylsulfonyl-4-[3-methyl-6-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-5-amine.
What is the SMILES notation for 3-[5-amino-1-[5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-3-yl]-1-[5-ethylsulfonyl-4-[3-methyl-6-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-5-amine?
The canonical SMILES for 3-[5-amino-1-[5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-3-yl]-1-[5-ethylsulfonyl-4-[3-methyl-6-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-5-amine is CCS(=O)(=O)c1cnc(-n2nc(-c3cc(N)n(-c4ncc(S(=O)(=O)CC)c(-c5nc6cc(C(F)(F)F)cnc6n5C)n4)n3)cc2N)nc1-c1nc2cc(-c3ccc(C(F)(F)F)cc3)cnc2n1C.
What is the InChIKey of 3-[5-amino-1-[5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-3-yl]-1-[5-ethylsulfonyl-4-[3-methyl-6-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-5-amine?
The InChIKey is YFOQRRXVSUKWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32F6N16O4S2/c1-5-67(63,64)27-17-51-37(55-31(27)35-53-25-11-20(15-49-33(25)59(35)3)19-7-9-21(10-8-19)39(41,42)43)61-29(47)13-23(57-61)24-14-30(48)62(58-24)38-52-18-28(68(65,66)6-2)32(56-38)36-54-26-12-22(40(44,45)46)16-50-34(26)60(36)4/h7-18H,5-6,47-48H2,1-4H3.
What are the key properties of 3-[5-amino-1-[5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-3-yl]-1-[5-ethylsulfonyl-4-[3-methyl-6-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-5-amine?
3-[5-amino-1-[5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-3-yl]-1-[5-ethylsulfonyl-4-[3-methyl-6-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-5-amine has a molecular weight of 978.93 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-1-[5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-3-yl]-1-[5-ethylsulfonyl-4-[3-methyl-6-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyrimidin-2-yl]pyrazol-5-amine is sourced from PubChem (CID 175073433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).