3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide

C38H37F3N10O5 — CID 146559791

IUPAC3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide
SMILESNC(=O)c1ncc(-n2ccc(C(F)(F)F)n2)nc1Nc1ccc(C2CCN(C[C@H]3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)cc1
InChIInChI=1S/C38H37F3N10O5/c39-38(40,41)29-12-16-50(47-29)30-18-43-32(33(42)53)34(45-30)44-24-3-1-22(2-4-24)23-10-13-48(14-11-23)19-21-9-15-49(20-21)25-5-6-26-27(17-25)37(56)51(36(26)55)28-7-8-31(52)46-35(28)54/h1-6,12,16-18,21,23,28H,7-11,13-15,19-20H2,(H2,42,53)(H,44,45)(H,46,52,54)/t21-,28?/m1/s1
InChIKeyZPJCUBCURQQSPI-IHKRANBOSA-N
MW770.77 g/mol
LogP3.63
Rot. Bonds9

About 3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide

3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide (PubChem CID 146559791) has the molecular formula C38H37F3N10O5 and a molecular weight of 770.77 g/mol. Its IUPAC name is 3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide
PubChem CID146559791
Molecular FormulaC38H37F3N10O5
Molecular Weight770.77 g/mol
Exact Mass770.29
IUPAC Name3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide
SMILESNC(=O)c1ncc(-n2ccc(C(F)(F)F)n2)nc1Nc1ccc(C2CCN(C[C@H]3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)cc1
InChIInChI=1S/C38H37F3N10O5/c39-38(40,41)29-12-16-50(47-29)30-18-43-32(33(42)53)34(45-30)44-24-3-1-22(2-4-24)23-10-13-48(14-11-23)19-21-9-15-49(20-21)25-5-6-26-27(17-25)37(56)51(36(26)55)28-7-8-31(52)46-35(28)54/h1-6,12,16-18,21,23,28H,7-11,13-15,19-20H2,(H2,42,53)(H,44,45)(H,46,52,54)/t21-,28?/m1/s1
InChIKeyZPJCUBCURQQSPI-IHKRANBOSA-N
XLogP3.63
TPSA188.75 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.77
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide (CID 146559791) is 3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide is NC(=O)c1ncc(-n2ccc(C(F)(F)F)n2)nc1Nc1ccc(C2CCN(C[C@H]3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)cc1.
What is the InChIKey of 3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide?
The InChIKey is ZPJCUBCURQQSPI-IHKRANBOSA-N. The full InChI is InChI=1S/C38H37F3N10O5/c39-38(40,41)29-12-16-50(47-29)30-18-43-32(33(42)53)34(45-30)44-24-3-1-22(2-4-24)23-10-13-48(14-11-23)19-21-9-15-49(20-21)25-5-6-26-27(17-25)37(56)51(36(26)55)28-7-8-31(52)46-35(28)54/h1-6,12,16-18,21,23,28H,7-11,13-15,19-20H2,(H2,42,53)(H,44,45)(H,46,52,54)/t21-,28?/m1/s1.
What are the key properties of 3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide?
3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide has a molecular weight of 770.77 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 146559791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).