3-[4-[3-(difluoromethoxy)-5-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);2,5-dimethyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide

C82H82F14N32O2 — CID 158034933

IUPAC3-[4-[3-(difluoromethoxy)-5-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);2,5-dimethyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCC1CC(C(N)=O)C(C)N(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.Cc1n[nH]c(C)c1C1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)CC(C)N1.Cc1n[nH]c(C)c1C1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)CC(C)N1.FC(F)OC1CC(C2=CCN=C2)CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C21H18F5N7O.2C21H22F3N9.C19H20F3N7O/c22-20(23)34-14-5-13(12-1-3-27-6-12)9-32(10-14)17-2-4-28-19(31-17)15-7-30-18-8-29-16(11-33(15)18)21(24,25)26;2*1-11-8-32(9-14(28-11)19-12(2)30-31-13(19)3)17-4-5-25-20(29-17)15-6-27-18-7-26-16(10-33(15)18)21(22,23)24;1-10-5-12(17(23)30)11(2)28(8-10)15-3-4-24-18(27-15)13-6-26-16-7-25-14(9-29(13)16)19(20,21)22/h1-2,4,6-8,11,13-14,20H,3,5,9-10H2;2*4-7,10-11,14,28H,8-9H2,1-3H3,(H,30,31);3-4,6-7,9-12H,5,8H2,1-2H3,(H2,23,30)
InChIKeyFHQBJIKMAHKGKZ-UHFFFAOYSA-N
MW1813.75 g/mol
LogP12.36
Rot. Bonds14

About 3-[4-[3-(difluoromethoxy)-5-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);2,5-dimethyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide

3-[4-[3-(difluoromethoxy)-5-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);2,5-dimethyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 158034933) has the molecular formula C82H82F14N32O2 and a molecular weight of 1813.75 g/mol. Its IUPAC name is 3-[4-[3-(difluoromethoxy)-5-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);2,5-dimethyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name3-[4-[3-(difluoromethoxy)-5-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);2,5-dimethyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID158034933
Molecular FormulaC82H82F14N32O2
Molecular Weight1813.75 g/mol
Exact Mass1812.71
IUPAC Name3-[4-[3-(difluoromethoxy)-5-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);2,5-dimethyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCC1CC(C(N)=O)C(C)N(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.Cc1n[nH]c(C)c1C1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)CC(C)N1.Cc1n[nH]c(C)c1C1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)CC(C)N1.FC(F)OC1CC(C2=CCN=C2)CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C21H18F5N7O.2C21H22F3N9.C19H20F3N7O/c22-20(23)34-14-5-13(12-1-3-27-6-12)9-32(10-14)17-2-4-28-19(31-17)15-7-30-18-8-29-16(11-33(15)18)21(24,25)26;2*1-11-8-32(9-14(28-11)19-12(2)30-31-13(19)3)17-4-5-25-20(29-17)15-6-27-18-7-26-16(10-33(15)18)21(22,23)24;1-10-5-12(17(23)30)11(2)28(8-10)15-3-4-24-18(27-15)13-6-26-16-7-25-14(9-29(13)16)19(20,21)22/h1-2,4,6-8,11,13-14,20H,3,5,9-10H2;2*4-7,10-11,14,28H,8-9H2,1-3H3,(H,30,31);3-4,6-7,9-12H,5,8H2,1-2H3,(H2,23,30)
InChIKeyFHQBJIKMAHKGKZ-UHFFFAOYSA-N
XLogP12.36
TPSA382.94 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds14
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001813.75
LogP ≤ 512.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Analyze 3-[4-[3-(difluoromethoxy)-5-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);2,5-dimethyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(difluoromethoxy)-5-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);2,5-dimethyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of 3-[4-[3-(difluoromethoxy)-5-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);2,5-dimethyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide (CID 158034933) is 3-[4-[3-(difluoromethoxy)-5-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);2,5-dimethyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for 3-[4-[3-(difluoromethoxy)-5-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);2,5-dimethyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for 3-[4-[3-(difluoromethoxy)-5-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);2,5-dimethyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide is CC1CC(C(N)=O)C(C)N(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.Cc1n[nH]c(C)c1C1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)CC(C)N1.Cc1n[nH]c(C)c1C1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)CC(C)N1.FC(F)OC1CC(C2=CCN=C2)CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.
What is the InChIKey of 3-[4-[3-(difluoromethoxy)-5-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);2,5-dimethyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is FHQBJIKMAHKGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N7O.2C21H22F3N9.C19H20F3N7O/c22-20(23)34-14-5-13(12-1-3-27-6-12)9-32(10-14)17-2-4-28-19(31-17)15-7-30-18-8-29-16(11-33(15)18)21(24,25)26;2*1-11-8-32(9-14(28-11)19-12(2)30-31-13(19)3)17-4-5-25-20(29-17)15-6-27-18-7-26-16(10-33(15)18)21(22,23)24;1-10-5-12(17(23)30)11(2)28(8-10)15-3-4-24-18(27-15)13-6-26-16-7-25-14(9-29(13)16)19(20,21)22/h1-2,4,6-8,11,13-14,20H,3,5,9-10H2;2*4-7,10-11,14,28H,8-9H2,1-3H3,(H,30,31);3-4,6-7,9-12H,5,8H2,1-2H3,(H2,23,30).
What are the key properties of 3-[4-[3-(difluoromethoxy)-5-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);2,5-dimethyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide?
3-[4-[3-(difluoromethoxy)-5-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);2,5-dimethyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 1813.75 g/mol, XLogP of 12.36, 14 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(difluoromethoxy)-5-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);2,5-dimethyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 158034933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).