5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazole-2-carboxamide

C34H40N6O4S — CID 146987986

IUPAC5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazole-2-carboxamide
SMILESCc1c(CC(=O)c2cc(CN3CC[C@@H](O)C3)n(C)n2)cccc1-c1cccc(NC(=O)c2ncc(CN3CC[C@@H](O)C3)s2)c1C
InChIInChI=1S/C34H40N6O4S/c1-21-23(14-32(43)31-15-24(38(3)37-31)17-39-12-10-25(41)18-39)6-4-7-28(21)29-8-5-9-30(22(29)2)36-33(44)34-35-16-27(45-34)20-40-13-11-26(42)19-40/h4-9,15-16,25-26,41-42H,10-14,17-20H2,1-3H3,(H,36,44)/t25-,26-/m1/s1
InChIKeyAPQDKBRUHYNNTA-CLJLJLNGSA-N
MW628.80 g/mol
LogP3.97
Rot. Bonds10

About 5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazole-2-carboxamide

5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazole-2-carboxamide (PubChem CID 146987986) has the molecular formula C34H40N6O4S and a molecular weight of 628.80 g/mol. Its IUPAC name is 5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazole-2-carboxamide
PubChem CID146987986
Molecular FormulaC34H40N6O4S
Molecular Weight628.80 g/mol
Exact Mass628.28
IUPAC Name5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazole-2-carboxamide
SMILESCc1c(CC(=O)c2cc(CN3CC[C@@H](O)C3)n(C)n2)cccc1-c1cccc(NC(=O)c2ncc(CN3CC[C@@H](O)C3)s2)c1C
InChIInChI=1S/C34H40N6O4S/c1-21-23(14-32(43)31-15-24(38(3)37-31)17-39-12-10-25(41)18-39)6-4-7-28(21)29-8-5-9-30(22(29)2)36-33(44)34-35-16-27(45-34)20-40-13-11-26(42)19-40/h4-9,15-16,25-26,41-42H,10-14,17-20H2,1-3H3,(H,36,44)/t25-,26-/m1/s1
InChIKeyAPQDKBRUHYNNTA-CLJLJLNGSA-N
XLogP3.97
TPSA123.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.80
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazole-2-carboxamide (CID 146987986) is 5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazole-2-carboxamide is Cc1c(CC(=O)c2cc(CN3CC[C@@H](O)C3)n(C)n2)cccc1-c1cccc(NC(=O)c2ncc(CN3CC[C@@H](O)C3)s2)c1C.
What is the InChIKey of 5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazole-2-carboxamide?
The InChIKey is APQDKBRUHYNNTA-CLJLJLNGSA-N. The full InChI is InChI=1S/C34H40N6O4S/c1-21-23(14-32(43)31-15-24(38(3)37-31)17-39-12-10-25(41)18-39)6-4-7-28(21)29-8-5-9-30(22(29)2)36-33(44)34-35-16-27(45-34)20-40-13-11-26(42)19-40/h4-9,15-16,25-26,41-42H,10-14,17-20H2,1-3H3,(H,36,44)/t25-,26-/m1/s1.
What are the key properties of 5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazole-2-carboxamide?
5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazole-2-carboxamide has a molecular weight of 628.80 g/mol, XLogP of 3.97, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 146987986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).